2020 to Date

Structural basis of indisulam-mediated RBM39 recruitment to DCAF15 E3 ligase complex
Bussiere, Dirksen E.; Xie, Lili; Srinivas, Honnappa; Shu, Wei; Burke, Ashley; Be, Celine; Zhao, Junping; Godbole, Adarsh; King, Dan; Karki, Rajeshri G.; Hornak, Viktor; Xu, Fangmin; Cobb, Jennifer; Carte, Nathalie; Frank, Andreas O.; Frommlet, Alexandra; Graff, Patrick; Knapp, Mark; Fazal, Aleem; Okram, Barun; Jiang, Songchun; Michellys, Pierre-Yves; Beckwith, Rohan; Voshol, Hans; Wiesmann, Christian; Solomon, Jonathan M.; Paulk, Joshiawa
Nature Chemical Biology 16 (1) (202015-23 doi
 
A predator-prey interaction between a marine Pseudoalteromonas sp. and Gram-positive bacteria
Tang, Bai-Lu; Yang, Jie; Chen, Xiu-Lan; Wang, Peng; Zhao, Hui-Lin; Su, Hai-Nan; Li, Chun-Yang; Yu, Yang; Zhong, Shuai; Wang, Lei; Lidbury, Ian; Ding, Haitao; Wang, Min; McMinn, Andrew; Zhang, Xi-Ying; Chen, Yin; Zhang, Yu-Zhong
Nature Communications 11 (1) (2020285 doi
 
The Indian cobra reference genome and transcriptome enables comprehensive identification of venom toxins
Suryamohan, Kushal; Krishnankutty, Sajesh P.; Guillory, Joseph; Jevit, Matthew; Schröder, Markus S.; Wu, Meng; Kuriakose, Boney; Mathew, Oommen K.; Perumal, Rajadurai C.; Koludarov, Ivan; Goldstein, Leonard D.; Senger, Kate; Dixon, Mandumpala Davis; Velayutham, Dinesh; Vargas, Derek; Chaudhuri, Subhra; Muraleedharan, Megha; Goel, Ridhi; Chen, Ying-Jiun J.; Ratan, Aakrosh; Liu, Peter; Faherty, Brendan; de la Rosa, Guillermo; Shibata, Hiroki; Baca, Miriam; Sagolla, Meredith; Ziai, James; Wright, Gus A.; Vucic, Domagoj; Mohan, Sangeetha; Antony, Aju; Stinson, Jeremy; Kirkpatrick, Donald S.; Hannoush, Rami N.; Durinck, Steffen; Modrusan, Zora; Stawiski, Eric W.; Wiley, Kristen; Raudsepp, Terje; Kini, R. Manjunatha; Zachariah, Arun; Seshagiri, Somasekar
Nature Genetics (2020doi
 
Computational Method for Structure-Based Analysis of SAR Transfer
Bonanni, Davide; Lolli, Marco L.; Bajorath, Jürgen
Journal of Medicinal Chemistry (2020doi
 
Breaking the Glass Ceiling in Simulation and Modeling: Women in Pharmaceutical Discovery
Damm-Ganamet, Kelly L.; DesJarlais, Renee; Marrone, Tami; Shih, Amy Y.; Schiffer, Jamie; Perez Benito, Laura; Mirzadegan, Taraneh
Journal of Medicinal Chemistry (2020doi
 
Journeying Through the Field of Medicinal Chemistry: Perspectives from Graduate Researchers
Koerperich, Zoe M.; Kennelly, Samantha; McDermott, Connor M.; Bentz, Nicole Mai; Buchholz, Caroline; Fuller, Jessica; Kilic, Ozgun; Ge, Peng
Journal of Medicinal Chemistry (2020doi
 
Discovery of a Small Side Cavity in Sphingosine Kinase 2 that Enhances Inhibitor Potency and Selectivity
Sibley, Christopher D.; Morris, Emily A.; Kharel, Yugesh; Brown, Anne M.; Bevan, David R.; Lynch, Kevin R.; Santos, Webster L.
Journal of Medicinal Chemistry (2020doi
 
Ferrocene-containing hybrids as potential anticancer agents: Current developments, mechanisms of action and structure-activity relationships
Wang, Ruo; Chen, Huahong; Yan, Weitao; Zheng, Mingwen; Zhang, Tesen; Zhang, Yaohuan
European Journal of Medicinal Chemistry 190 (2020112109 doi
 
Pyrrolo and pyrrolopyrimidine sulfonamides act as cytotoxic agents in hypoxia via inhibition of transmembrane carbonic anhydrases
Khalil, Omneya M.; Kamal, Aliaa M.; Bua, Silvia; El Sayed Teba, Heba; Nissan, Yassin M.; Supuran, Claudiu T.
European Journal of Medicinal Chemistry 188 (2020112021 doi
 
Discovery of novel tRNA-amino acid dual-site inhibitors against threonyl-tRNA synthetase by fragment-based target hopping
Guo, Junsong; Chen, Bingyi; Yu, Ying; Cheng, Bao; Cheng, Yanfang; Ju, Yingchen; Gu, Qiong; Xu, Jun; Zhou, Huihao
European Journal of Medicinal Chemistry 187 (2020111941 doi
 
Recent advances in the development of ubiquitin-specific-processing protease 7 (USP7) inhibitors
Li, Peng; Liu, Hong-Min
European Journal of Medicinal Chemistry (2020112107 doi
 
β-Lactams with antiproliferative and antiapoptotic activity in breast and chemoresistant colon cancer cells
Malebari, Azizah M.; Fayne, Darren; Nathwani, Seema M.; O'Connell, Fiona; Noorani, Sara; Twamley, Brendan; O'Boyle, Niamh M.; O'Sullivan, Jacintha; Zisterer, Daniela M.; Meegan, Mary J.
European Journal of Medicinal Chemistry (2020112050 doi
 
Improvement in predicting drug sensitivity changes associated with protein mutations using a molecular dynamics based alchemical mutation method
Ono, Fumie; Chiba, Shuntaro; Isaka, Yuta; Matsumoto, Shigeyuki; Ma, Biao; Katayama, Ryohei; Araki, Mitsugu; Okuno, Yasushi
Scientific Reports 10 (1) (20202161 doi
 
Target protein-oriented isolation of Hes1 dimer inhibitors using protein based methods
Arai, Midori A.; Morita, Kaori; Kawano, Haruka; Makita, Yuna; Hashimoto, Manami; Suganami, Akiko; Tamura, Yutaka; Sadhu, Samir K.; Ahmed, Firoj; Ishibashi, Masami
Scientific Reports 10 (1) (20201381 doi
 
Sodium-induced population shift drives activation of thrombin
Kahler, Ursula; Kamenik, Anna S.; Kraml, Johannes; Liedl, Klaus R.
Scientific Reports 10 (1) (20201086 doi
 
Targeting Forward and Reverse EphB4/EFNB2 Signaling by a Peptide with Dual Functions
Xiong, Chiyi; Wen, Yunfei; Zhao, Jun; Yin, Dengke; Xu, Lingyun; Chelariu-Raicu, Anca; Yao, Cody; Leng, Xiaohong; Liu, Jinsong; Chaudhari, Rajan R.; Zhang, Shuxing; Sood, Anil K.; Li, Chun
Scientific Reports 10 (1) (2020520 doi
 
Protein-Ligand Complex Solvation Thermodynamics: Development, Parameterization and Testing of GIST-based Solvent Functionals
Hüfner-Wulsdorf, Tobias; Klebe, Gerhard
Journal of Chemical Information and Modeling (2020doi
 
Tacrine-xanomeline and tacrine-iperoxo hybrid ligands: Synthesis and biological evaluation at acetylcholinesterase and M1 muscarinic acetylcholine receptors
Maspero, Marco; Volpato, Daniela; Cirillo, Davide; Yuan Chen, Natalia; Messerer, Regina; Sotriffer, Christoph; De Amici, Marco; Holzgrabe, Ulrike; Dallanoce, Clelia
Bioorganic Chemistry 96 (2020103633 doi
 
Design, synthesis, in vitro antimicrobial evaluation and molecular docking studies of indol-2-one tagged with morpholinosulfonyl moiety as DNA gyrase inhibitors
Salem, Mohamed A.; Ragab, Ahmed; El-Khalafawy, Abeer; Makhlouf, Abeer H.; Askar, Ahmed A.; Ammar, Yousry A.
Bioorganic Chemistry 96 (2020103619 doi
 
Synthesis of sulpha drug based hydroxytriazene derivatives: anti-diabetic, antioxidant, anti-inflammatory activity and their molecular docking studies
Sharma, Poonam; Dayma, Varsha; Dwivedi, Aparna; Baroliya, P. K.; Tripathi, I. P.; Vanangamudi, Murugesan; Chauhan, R. S.; Goswami, A. K.
Bioorganic Chemistry (2020103642 doi
 
Tsaokopyranols A–M, 2,6-epoxydiarylheptanoids from Amomum tsao-ko and their α-glucosidase inhibitory activity
He, Xiao-Feng; Zhang, Xu-Ke; Geng, Chang-An; Hu, Jing; Zhang, Xue-Mei; Guo, Yuan-Qiang; Chen, Ji-Jun
Bioorganic Chemistry (2020103638 doi
 
Synthesis of some N-aroyl-2-oxindole benzenesulfonamide conjugates with carbonic anhydrase inhibitory activity
George, Riham F.; Bua, Silvia; Supuran, Claudiu T.; Awadallah, Fadi M.
Bioorganic Chemistry (2020103635 doi
 
Novel Pyrazine Based Anti-tubercular Agents: Design, Synthesis, Biological Evaluation and In Silico Studies
Hassan, Nayera W.; Saudi, Manal N.; Abdel-Ghany, Yasser S.; Ismail, Azza; Elzahhar, Perihan A.; Sriram, Dharmarajan; Nassra, Rasha; Abdel-Aziz, Marwa M.; El-Hawash, Soad A.
Bioorganic Chemistry (2020103610 doi
 
Structure-based design and optimization of pyrimidine- and 1,2,4-triazolo[4,3-a]pyrimidine-based matrix metalloproteinase-10/13 inhibitors via Dimroth rearrangement towards targeted polypharmacology
Sayed Helmy El Ashry, El; Fathy Awad, Laila; Teleb, Mohamed; Ahmed Ibrahim, Nihal; Abu-Serie, Marwa M.; Nabil Abd Al Moaty, Mohamed
Bioorganic Chemistry (2020103616 doi
 
Benzoxazole Derivatives as New Generation of Anti-breast Cancer Agents
Omar, A. Mohsen M. E.; AboulWafa, Omaima M.; El-Shoukrofy, Mai S.; Amr, Mai E.
Bioorganic Chemistry (2020103593 doi
 
Design, synthesis and biological evaluation of erythrina derivatives bearing a 1,2,3-triazole moiety as PARP-1 inhibitors
Li, Shuai; Li, Xin-yang; Zhang, Ting-jian; Zhu, Ju; Xue, Wen-han; Qian, Xin-hua; Meng, Fan-hao
Bioorganic Chemistry (2020103575 doi
 
Synthesis, molecular docking and biological evaluation of 2-(thiophen-2-yl)-1H-indoles as potent HIV-1 non-nucleoside reverse transcriptase inhibitors
El-Hussieny, Marwa; El-Sayed, Naglaa F.; Ewies, Ewies F.; Ibrahim, Nabila M.; Mahran, Mohamed R. H.; Fouad, Marwa A.
Bioorganic Chemistry 95 (2020103521 doi
 
Synthesis and selective inhibitory effects of some 2-oxindole benzenesulfonamide conjugates on human carbonic anhydrase isoforms CA I, CA II, CA IX and CAXII
George, Riham F.; Said, Mona F.; Bua, Silvia; Supuran, Claudiu T.
Bioorganic Chemistry 95 (2020103514 doi
 
SAMPL6 logP challenge: machine learning and quantum mechanical approaches
Patel, Prajay; Kuntz, David M.; Jones, Michael R.; Brooks, Bernard R.; Wilson, Angela K.
Journal of Computer-Aided Molecular Design (2020doi
 
Conformational analysis of macrocycles: comparing general and specialized methods
Olanders, Gustav; Alogheli, Hiba; Brandt, Peter; Karlén, Anders
Journal of Computer-Aided Molecular Design (2020doi
 
Synthesis, Biological Assessment, and Structure Activity Relationship Studies of New Flavanones Embodying Chromene Moieties
Assirey, Eman; Alsaggaf, Azhaar; Naqvi, Arshi; Moussa, Ziad; Okasha, Rawda M.; Afifi, Tarek H.; Abd-El-Aziz, Alaa S.
Molecules 25 (3) (2020doi
 
Substituted N-(Pyrazin-2-yl)benzenesulfonamides; Synthesis, Anti-Infective Evaluation, Cytotoxicity, and In Silico Studies
Bouz, Ghada; Juhás, Martin; Pausas Otero, Lluis; Paredes de la Red, Cristina; Janďourek, Ondřej; Konečná, Klára; Paterová, Pavla; Kubíček, Vladimír; Janoušek, Jiří; Doležal, Martin; Zitko, Jan
Molecules 25 (1) (2020doi
 
Identifying Ortholog Selective Fragment Molecules for Bacterial Glutaredoxins by NMR and Affinity Enhancement by Modification with an Acrylamide Warhead
Khattri, B. Ram; Morris, L. Daniel; Bilinovich, M. Stephanie; Manandhar, Erendra; Napper, R. Kahlilah; Sweet, W. Jacob; Modarelli, A. David; Leeper, C. Thomas
Molecules 25 (1) (2020doi
 
QSAR Model of Indeno[1,2-b]indole Derivatives and Identification of N-isopentyl-2-methyl-4,9-dioxo-4,9-Dihydronaphtho[2,3-b]furan-3-carboxamide as a Potent CK2 Inhibitor
Haidar, Samer; Marminon, Christelle; Aichele, Dagmar; Nacereddine, Abdelhamid; Zeinyeh, Wael; Bouzina, Abdeslem; Berredjem, Malika; Ettouati, Laurent; Bouaziz, Zouhair; Le Borgne, Marc; Jose, Joachim
Molecules 25 (1) (2020doi
 
Promising Terpenes as Natural Antagonists of Cancer: An In-Silico Approach
Muhseen, T. Ziyad; Li, Guanglin
Molecules 25 (1) (2020doi
 
AEDG Peptide (Epitalon) Stimulates Gene Expression and Protein Synthesis during Neurogenesis: Possible Epigenetic Mechanism
Khavinson, Vladimir; Diomede, Francesca; Mironova, Ekaterina; Linkova, Natalia; Trofimova, Svetlana; Trubiani, Oriana; Caputi, Sergio; Sinjari, Bruna
Molecules 25 (3) (2020doi
 
Novel Peptide CM 7 Targeted c-Met with Antitumor Activity
Xia, Chunlei; Wang, Ying; Liu, Chen; Wang, Liwen; Gao, Xinmei; Li, Dongping; Qi, Weiyan; An, Roujin; Xu, Hanmei
Molecules 25 (3) (2020doi
 
Structure-Based Virtual Screening and Biological Evaluation of Peptide Inhibitors for Polo-Box Domain
Yan, Fang; Liu, Guangmei; Chen, Tingting; Fu, Xiaochen; Niu, Miao-Miao
Molecules 25 (1) (2020doi
 
Computational Analysis of Crystallization Additives for the Identification of New Allosteric Sites
Fogha, Jade; Diharce, Julien; Obled, Alan; Aci-Sèche, Samia; Bonnet, Pascal
ACS Omega (2020doi
 
Efficient Synthesis and Docking Studies of Novel Benzothiazole-Based Pyrimidinesulfonamide Scaffolds as New Antiviral Agents and Hsp90α Inhibitors
Azzam, Rasha A.; Osman, Rokia R.; Elgemeie, Galal H.
ACS Omega (2020doi
 
Synthesis, in-vitro and in-silico study of novel thiazoles as potent antibacterial agents and MurB inhibitors
Sanad, Sherif M. H.; Ahmed, Ahmed A. M.; Mekky, Ahmed E. M.
Archiv der Pharmazie n/a (n/a) (2020e1900309 doi
 
rac- and meso-Cyclohexanoids: Their α-, β-glycosidases, antibacterial, antifungal activities, and molecular docking studies
Karakılıç, Emel; Baran, Şule; Öğütçü, Hatice; Akdemir, Atilla; Baran, Arif
Archiv der Pharmazie n/a (n/a) (2020e1900267 doi
 
Spectroscopic, crystal structural, theoretical and biological studies of phenylacetohydrazide Schiff base derivatives and their copper complexes
El-Medani, Samir M.; Makhlouf, Abdelmoneim A.; Moustafa, Hussein; Afifi, Manal A.; Haukka, Matti; Ramadan, Ramadan M.
Journal of Molecular Structure (2020127860 doi
 
Further Quantitative Structure–Cytotoxicity Relationship Analysis of 3-Styrylchromones
Takao, Koichi; Hoshi, Kaori; Sakagami, Hiroshi; Shi, Haixia; Bandow, Kenjiro; Nagai, Junko; Uesawa, Yoshihiro; Tomomura, Akito; Tomomura, Mineko; Sugita, Yoshiaki
Anticancer Research 40 (1) (202087-95 doi
 
Discovery and Optimization of Triazine Nitrile Inhibitors of Toxoplasma gondii Cathepsin L for the Potential Treatment of Chronic Toxoplasmosis in the CNS
Zwicker, Jeffery D.; Smith, David; Guerra, Alfredo J.; Hitchens, Jacob R.; Haug, Nicole; Vander Roest, Steve; Lee, Pil; Wen, Bo; Sun, Duxin; Wang, Lu; Keep, Richard; Xiang, Jianming; Carruthers, Vern B.; Larsen, Scott D.
ACS Chemical Neuroscience (2020doi
 
Design and Combinatorial Development of Shield-1 Peptide Mimetics Binding to Destabilized FKBP12
Madsen, Daniel; Jørgensen, Frederik Præstholm; Palmer, Daniel; Roux, Milena; Olsen, Jakob V.; Bols, Mikael; Schoffelen, Sanne; Diness, Frederik; Meldal, Morten
ACS Combinatorial Science (2020doi
 
Characterization of lead compounds targeting the selenoprotein thioredoxin glutathione reductase for treatment of schistosomiasis
Lyu, Haining; Petukhov, Pavel A.; Banta, Paul R.; Jadhav, Ajit; Lea, Wendy; Cheng, Qing; Arner, Elias S. J.; Simeonov, Anton; Thatcher, Gregory R. J.; Angelucci, Francesco; Williams, David L.
ACS Infectious Diseases (2020doi
 
In silico maturation of affinity and selectivity of DNA aptamers against aflatoxin B1 for biosensor development
Mousivand, Maryam; Anfossi, Laura; Bagherzadeh, Kowsar; Barbero, Nadia; Gohari, Amir Mirzadi; Javan-Nikkhah, Mohammad
Analytica Chimica Acta (2020doi
 
Anti-hepatocellular carcinoma, antioxidant, anti-inflammation and antimicrobial investigation of some novel first and second transition metal complexes
Hassan, Safaa S.; Khalf-Alla, Perihan A.
Applied Organometallic Chemistry n/a (n/a) (2020e5432 doi
 
Synthesis, analytical and spectral characterization for new VO (II)-triazole complexes; conformational study beside MOE docking simulation features
El-Metwaly, Nashwa; Farghaly, Thoraya A.; Elghalban, Marwa G.
Applied Organometallic Chemistry n/a (n/a) (2020e5505 doi
 
An Asymmetric N-Rim Partially Substituted Calix[4]pyrrole: Its Affinity for Ag(I) and its Destruction by Hg(II)
Chaaban, Jinane K.; Al Hakawati, Nawal; Howlin, Brendan; Bance-Soualhi, Rachida; Danil de Namor, Angela F.
Arabian Journal of Chemistry (2020doi
 
Importance of asparagine-381 and arginine-487 for substrate recognition in CYP4Z1
Du, Wei; Machalz, David; Yan, Qi; Sorensen, Erik J.; Wolber, Gerhard; Bureik, Matthias
Biochemical Pharmacology (2020113850 doi
 
Precise Probing of Residue Roles by NRPS Code Swapping: Mutation, Enzymatic Characterization, Modeling, and Substrate Promiscuity of Aryl Acid Adenylation Domains
Ishikawa, Fumihiro; Nohara, Maya; Nakamura, Shinya; Nakanishi, Isao; Tanabe, Genzoh
Biochemistry (2020doi
 
Molecular dynamics simulation study of AG10 and tafamidis binding to the Val122Ile transthyretin variant
Morris, Kevin F.; Geoghegan, Riley M.; Palmer, Emily E.; George, Matthew; Fang, Yayin
Biochemistry and Biophysics Reports 21 (2020100721 doi
 
Discovery of multidrug efflux pump inhibitors with a novel chemical scaffold
Green, Adam T.; Moniruzzaman, Mohammad; Cooper, Connor J.; Walker, John K.; Smith, Jeremy C.; Parks, Jerry M.; Zgurskaya, Helen I.
Biochimica et Biophysica Acta (BBA) (2020129546 doi
 
Characterization of pyranose oxidase variants for bioelectrocatalytic applications
Abrera, Annabelle T.; Chang, Hucheng; Kracher, Daniel; Ludwig, Roland; Haltrich, Dietmar
Biochimica et Biophysica Acta (BBA) 1868 (2) (2020140335 doi
 
Comparative Structural Analysis of Different Mycobacteriophage-Derived Mycolylarabinogalactan Esterases (Lysin B)
Korany, H. Ahmed; Abouhmad, Adel; Bakeer, Walid; Essam, Tamer; Amin, A. Magdy; Hatti-Kaul, Rajni; Dishisha, Tarek
Biomolecules 10 (1) (2020doi
 
New Thiopyrimidine-Benzenesulfonamide Conjugates as Selective Carbonic Anhydrase II Inhibitors: Synthesis, in vitro Biological Evaluation, and Molecular Docking Studies
Abdel-Mohsen, Heba T.; El Kerdawy, Ahmed M.; Omar, Mohamed A.; Berrino, Emanuela; Abdelsamie, Ahmed S.; El Diwani, Hoda I.; Supuran, Claudiu T.
Bioorganic & Medicinal Chemistry (2020115329 doi
 
VEGFR-2 inhibiting effect and molecular modeling of newly synthesized coumarin derivatives as anti-breast cancer agents
Ahmed, Eman Y.; Abdel Latif, Nehad A.; El-Mansy, Mohamed F.; Elserwy, Weam S.; Abdelhafez, Omaima M.
Bioorganic & Medicinal Chemistry (2020115328 doi
 
A Novel Series of Cysteine-Dependent, Allosteric Inverse Agonists of the Nuclear Receptor RORγt
Jiang, Xin; Dulubova, Irina; Reisman, Scott A.; Hotema, Martha; Lee, Chun-Yue I.; Liu, Liping; McCauley, Lyndsey; Trevino, Isaac; Ferguson, Deborah A.; Eken, Yigitcan; Wilson, Angela K.; Christian Wigley, W.; Visnick, Melean
Bioorganic & Medicinal Chemistry Letters (2020126967 doi
 
Physiological and morphological responses and tolerance mechanisms of Isochrysis galbana to Cr(VI) stress
Jin, Meng; Xiao, Xinfeng; Qin, Liguo; Geng, Weiwei; Gao, Yu; Li, Lin; Xue, Jianliang
Bioresource Technology (2020122860 doi
 
Biochemical characterization and structural insights into the high substrate affinity of a dimeric and Ca2+ independent Bacillus subtilis α-amylase
Salem, Karima; Elgharbi, Fatma; Hlima, Hajer Ben; Perduca, Massimiliano; Sayari, Adel; Hmida-Sayari, Aïda
Biotechnology Progress n/a (n/a) (2020e2964 doi
 
Impact of enzymatic reduction on bivalent bispecific antibody fragmentation and loss of product purity upon reoxidation
Swope, Nicole; Keen Chung, Wai; Cao, Mingyan; Motabar, Dana; Liu, Dengfeng; Ahuja, Sanjeev; Handlogten, Michael
Biotechnology and Bioengineering n/a (n/a) (2020doi
 
Can machine learning consistently improve the scoring power of classical scoring functions? Insights into the role of machine learning in scoring functions
Shen, Chao; Hu, Ye; Wang, Zhe; Zhang, Xujun; Zhong, Haiyang; Wang, Gaoang; Yao, Xiaojun; Xu, Lei; Cao, Dongsheng; Hou, Tingjun
Briefings in Bioinformatics (2020doi
 
Ab initio fragment molecular orbital-based molecular dynamics (FMO-MD) simulations of (NH3)32 cluster: effects of electron correlation
Ninomiya, Moeko; Doi, Hideo; Matsumoto, Yoshiteru; Mochizuki, Yuji; Komeiji, Yuto
Bulletin of the Chemical Society of Japan (2020doi
 
Structural Analysis of Rabies Virus Glycoprotein Reveals pH-Dependent Conformational Changes and Interactions with a Neutralizing Antibody
Yang, Fanli; Lin, Sheng; Ye, Fei; Yang, Jing; Qi, Jianxun; Chen, Zhujun; Lin, Xi; Wang, Jichao; Yue, Dan; Cheng, Yanwei; Chen, Zimin; Chen, Hua; You, Yu; Zhang, Zhonglin; Yang, Yu; Yang, Ming; Sun, Honglu; Li, Yuhua; Cao, Yu; Yang, Shengyong; Wei, Yuquan; Gao, George F.; Lu, Guangwen
Cell Host & Microbe (2020doi
 
Discovery of 3,5-Dimethylpyridin-4(1H)-one Derivatives as Activators of  AMP-Activated Protein Kinase (AMPK)
Kuramoto, Kazuyuki; Sawada, Yuki; Ishibashi, Naoki; Yamada, Tomohiro; Nagashima, Takayuki; Shin, Takashi
Chem. Pharm. Bull. 68 (202077-90 doi
 
A modified Arrhenius approach to thermodynamically study regioselectivity in Cytochrome P450 catalyzed substrate conversion
Luirink, Rosa A.; Verkade-Vreeker, Marlies C. A.; Commandeur, Jan N. M.; Geerke, Daan
ChemBioChem n/a (n/a) (2020doi
 
Novel N-Acyl-1H-imidazole-1-carbothioamides: Design, Synthesis, Biological and Computational studies
Aziz, Hamid; Saeed, Aamer; Khan, Muhammad Aslam; Afridi, Shakeeb; Jabeen, Farukh; Rehman, Ashfaq Ur; Hashim, Muhammad
Chemistry & Biodiversity n/a (n/a) (2020doi
 
New Acetohydrazides Incorporating 2-Oxoindoline and 4-Oxoquinazoline: Synthesis and Evaluation of Cytotoxicity and Caspase Activation Activity
Nam, Nguyen-Hai; Huan, Le Cong; Anh, Duong Tien; Truong, Bui Xuan; Duc, Phan Huy; Hai, Pham-The; Duc-Anh, Lai; Huong, Le-Thi-Thu; Park, Eun Jae; Lee, Hye Jin; Kang, Jong Soon; Tran, Phuong-Thao; Oanh, Dao Thi Kim; Han, Sang-Bae; Hai, Dinh Thi Thanh
Chemistry & Biodiversity n/a (n/a) (2020doi
 
Solution conformations explain the chameleonic behaviour of macrocyclic drugs
Danelius, Emma; Poongavanam, Vasanthanathan; Peintner, Stefan; Wieske, Lianne; Erdelyi, Mate; Kihlberg, Jan
Chemistry – A European Journal n/a (n/a) (2020doi
 
The crucial role of metabolic regulation in differential hepatotoxicity induced by furanoids in Dioscorea bulbifera
Wu, Zi-Tian; Li, Zhuo-Qing; Shi, Wei; Wang, Ling-Li; Jiang, Yan; Li, Ping; Li, Hui-Jun
Chinese Journal of Natural Medicines 18 (1) (202057-69 doi
 
Canagliflozin impairs blood reperfusion of ischaemic lower limb partially by inhibiting the retention and paracrine function of bone marrow derived mesenchymal stem cells
Lin, Yinuo; Nan, Jinliang; Shen, Jian; Lv, Xinhuang; Chen, Xiao; Lu, Xingmei; Zhang, Chi; Xiang, Pingping; Wang, Zhiting; Li, Zhengzheng
EBioMedicine 52 (2020102637 doi
 
In vitro toxicity and molecular interacting mechanisms of chloroacetic acid to catalase
Wang, Jing; Zhang, Hongfa; Zheng, Xiaolin; Liu, Rutao; Zong, Wansong
Ecotoxicology and Environmental Safety 189 (2020109981 doi
 
Preparation and mechanistic studies of 2-substituted Bisthiazolidines by imine exchange
Martínez, Veronica; Villamil, Valentina; Duarte, Diego; Saiz, Cecilia; Davyt, Danilo; Fontana, Carolina; Veiga, Nicolás; Mahler, Graciela
European Journal of Organic Chemistry n/a (n/a) (2020doi
 
6-Methoxyflavanone abates cisplatin-induced neuropathic pain apropos anti-inflammatory mechanisms: A behavioral and molecular simulation study
Akbar, Shehla; Subhan, Fazal; Shahid, Muhammad; Wadood, Abdul; Shahbaz, Naila; Farooq, Umar; Ayaz, Muhammad; Raziq, Naila
European Journal of Pharmacology 872 (2020172972 doi
 
Discovery of a novel niacin-lipoic acid dimer N2L attenuating atherosclerosis and dyslipidemia with non-flushing effects
Jiang, Yiming; Jin, Minghua; Chen, Jingkao; Yan, Jinwu; Liu, Peiqing; Yao, Meicun; Cai, Weibin; Pi, Rongbiao
European Journal of Pharmacology 868 (2020172871 doi
 
A deep insight into mechanism for inclusion of 2R,3R-dihydromyricetin with cyclodextrins and the effect of complexation on antioxidant and lipid-lowering activities
Wu, Yanping; Xiao, Yue; Yue, Yuxi; Zhong, Kai; Zhao, Yinglan; Gao, Hong
Food Hydrocolloids 103 (2020105718 doi
 
Ectopic suicide inhibition of thioredoxin glutathione reductase
Silvestri, Ilaria; Lyu, Haining; Fata, Francesca; Banta, Paul R.; Mattei, Benedetta; Ippoliti, Rodolfo; Bellelli, Andrea; Pitari, Giuseppina; Ardini, Matteo; Petukhova, Valentina; Thatcher, Gregory R. J.; Petukhov, Pavel A.; Williams, David L.; Angelucci, Francesco
Free Radical Biology and Medicine 147 (2020200-211 doi
 
New thiazole, pyridine and pyrazole derivatives as antioxidant candidates: synthesis, DFT calculations and molecular docking study
Kaddouri, Yassine; Abrigach, Farid; Yousfi, El Bekaye; El Kodadi, Mohamed; Touzani, Rachid
Heliyon 6 (1) (2020e03185 doi
 
Molecular dynamics simulations of copper binding to amyloid-β Glu22 mutants
Mutter, Shaun T.; Turner, Matthew; Deeth, Robert J.; Platts, James A.
Heliyon 6 (1) (2020e03071 doi
 
Elucidation of Molecular Mechanism of a Selective PPARα Modulator, Pemafibrate, through Combinational Approaches of X-ray Crystallography, Thermodynamic Analysis, and First-Principle Calculations
Kawasaki, Mayu; Kambe, Akira; Yamamoto, Yuta; Arulmozhiraja, Sundaram; Ito, Sohei; Nakagawa, Yoshimi; Tokiwa, Hiroaki; Nakano, Shogo; Shimano, Hitoshi
International Journal of Molecular Sciences 21 (1) (2020doi
 
Recent Advances in Plant Chemical Biology of Jasmonates
Ueda, Minoru; Kaji, Takuya; Kozaki, Wataru
International Journal of Molecular Sciences 21 (3) (2020doi
 
Towards an Improved Understanding of Drug Excipient Interactions to Enable Rapid Optimization of Nanosuspension Formulations
Ferrar, Joseph A.; Sellers, Benjamin D.; Chan, Connie; Leung, Dennis H.
International Journal of Pharmaceutics (2020119094 doi
 
Computer-aided screening for Suppressor of variegation 4-20 homolog 1 inhibitors and their preliminary activity validation in human osteosarcoma
Zheng, Ruxiao; Liang, Danfeng; Jiang, Na; Zhou, Jing; Long, Xin; Wang, Xin; Wu, Miaomiao; Wu, Chuangfang; Bao, Jinku
Journal of Biomolecular Structure and Dynamics (20201-18 doi
 
Design, synthesis, and antitumor activity of novel benzoheterocycle derivatives as inhibitors of vascular endothelial growth factor receptor-2 tyrosine kinase
Ding, Yangyang; Liu, Kai; Zhao, Xinyu; Lv, Yingtao; Yu, Rilei; Kang, Congmin
Journal of Chemical Research (20201747519819899067 doi
 
The effect of pH on antibody retention in multimodal cation exchange chromatographic systems
Robinson, Julie; Roush, David; Cramer, Steven M.
Journal of Chromatography A (2020460838 doi
 
Matrix Metalloproteinase 13 Activity is Required for Normal and Hypoxia-Induced Precocious Hatching in Zebrafish Embryos
Small, Christopher D.; el-Khoury, Megan; Deslongchamps, Ghislain; Benfey, Tillmann J.; Crawford, Bryan D.
Journal of Developmental Biology 8 (1) (2020doi
 
Development and evaluation of polymeric nanocapsules for cirsiliol isolated from Jordanian Teucrium polium L. as a potential anticancer nanomedicine
Al-Shalabi, Eveen; Alkhaldi, Muzn; Sunoqrot, Suhair
Journal of Drug Delivery Science and Technology 56 (2020101544 doi
 
Design, synthesis and evaluation of quinolinone derivatives containing dithiocarbamate moiety as multifunctional AChE inhibitors for the treatment of Alzheimer’s disease
Fu, Jie; Bao, Fengqi; Gu, Min; Liu, Jing; Zhang, Zhipeng; Ding, Jiaoli; Xie, Sai-Sai; Ding, Jinsong
Journal of Enzyme Inhibition and Medicinal Chemistry 35 (1) (2020118-128 doi
 
Synthesis and biological evaluation of novel (E)-N'-benzylidene hydrazides as novel c-Met inhibitors through fragment based virtual screening
Liang, Jing-wei; Li, Shi-long; Wang, Shan; Li, Wan-qiu; Meng, Fan-hao
Journal of Enzyme Inhibition and Medicinal Chemistry 35 (1) (2020468-477 doi
 
Eco-friendly synthesis of novel pyrimidine derivatives as potential anticancer agents
Abbass, Eslam M.; Khalil, Ali Kh; El-Naggar, Abeer M.
Journal of Heterocyclic Chemistry n/a (n/a) (2020doi
 
A structural basis for restricted codon recognition mediated by 2-thiocytidine in tRNA containing a wobble position inosine
Vangaveti, Sweta; Cantara, William A.; Spears, Jessica L.; DeMirci, Hasan; Murphy, Frank V.; Ranganathan, Sri V.; Sarachan, Kathryn L.; Agris, Paul F.
Journal of Molecular Biology (2020doi
 
l-Phenylalanine Alters the Privileged Secondary Metabolite Production in the Marine-Derived Fungus Trichoderma erinaceum F1-1
Guo, Yong-Wei; Gong, Ben-Qiang; Yuan, Jie; Li, Hou-Jin; Mahmud, Taifo; Huang, Yun; Li, Jian-Feng; Yang, De-Po; Lan, Wen-Jian
Journal of Natural Products (2020doi
 
Metal complexes of ferrocenyl-substituted Schiff base: Preparation, characterization, molecular structure, molecular docking studies, and biological investigation
Mahmoud, Walaa H.; Deghadi, Reem G.; Mohamed, Gehad G.
Journal of Organometallic Chemistry (2020121113 doi
 
Combination of HDX-MS and in silico modeling to study enzymatic reactivity and stereo-selectivity at different solvent conditions
Makarov, Alexey A.; Iacob, Roxana E.; Pirrone, Gregory F.; Rodriguez-Granillo, Agustina; Joyce, Leo; Mangion, Ian; Moore, Jeffrey C.; Sherer, Edward C.; Engen, John R.
Journal of Pharmaceutical and Biomedical Analysis (2020113141 doi
 
Tetra-cationic platinum(II) porphyrins like a candidate photosensitizers to bind, selective and drug delivery for metastatic melanoma
Couto, Gabriela Klein; Pacheco, Bruna Silveira; Borba, Victoria Mascarenhas; Junior, João Carlos Rodrigues; Oliveira, Thaís Larré; Segatto, Natália Vieira; Seixas, Fabiana Kommling; Acunha, Thiago V.; Iglesias, Bernardo Almeida; Collares, Tiago
Journal of Photochemistry and Photobiology B: Biology 202 (2020111725 doi
 
Discovery of novel drug candidates based on herbaric acid derivates as potential inhibitors of the hedgehog signaling pathway in cervical cancer therapeutics
Nasution, M. A. F.; Parikesit, A. A.; Tambunan, U. S. F.
Journal of Physics: Conference Series 1442 (2020012052 doi
 
Production of TRPV2-targeting functional antibody ameliorating dilated cardiomyopathy and muscular dystrophy in animal models
Iwata, Yuko; Wakabayashi, Shigeo; Ito, Shin; Kitakaze, Masafumi
Laboratory Investigation (2020doi
 
Design and synthesis of N‑(benzylpiperidinyl)‑4‑fluorobenzamide: A haloperidol analog that reduces neuropathic nociception via σ1 receptor antagonism
Déciga-Campos, Myrna; Melo-Hernández, Luis Alberto; Torres-Gómez, Héctor; Wünsch, Bernhard; Schepmann, Dirk; González-Trujano, María Eva; Espinosa-Juárez, Josué; López-Muñoz, Francisco Javier; Navarrete-Vázquez, Gabriel
Life Sciences (2020117348 doi
 
Elucidation of a Unique Pattern and the Role of Carbohydrate Binding Module of an Alginate Lyase
Hu, Fu; Zhu, Benwei; Li, Qian; Yin, Heng; Sun, Yun; Yao, Zhong; Ming, Dengming
Marine Drugs 18 (1) (2020doi
 
Manganese (II), ferric (III), cobalt (II) and copper (II) thiosemicarbazone Schiff base complexes: Synthesis, spectroscopic, molecular docking and biological discussions
Al-Wasidi, Asma S.; Naglah, Ahmed M.; Al-Omar, Mohamed A.; Al-Obaid, Abdul-Rahman M.; Alosaimi, Eid H.; El-Metwaly, Nashwa M.; Refat, Moamen S.; Ahmed, Ahmed S.; El-Deen, Ibrahim M.; Soliman, Aida H.; Emam, Aml
Materials Express 10 (2) (2020290-300 doi
 
Biophysical classification of a CACNA1D de novo mutation as a high-risk mutation for a severe neurodevelopmental disorder
Hofer, Nadja T.; Tuluc, Petronel; Ortner, Nadine J.; Nikonishyna, Yuliia V.; Fernándes-Quintero, Monica L.; Liedl, Klaus R.; Flucher, Bernhard E.; Cox, Helen; Striessnig, Jörg
Molecular Autism 11 (1) (20204 doi
 
Computational design and clinical demonstration of a copper nanocluster based universal immunosensor for sensitive diagnostics
Kurdekar, Aditya Dileep; Sai Manohar, Chelli; Chunduri, L. A. Avinash; Haleyurgirisetty, Mohan Kumar; Hewlett, Indira K.; Kamisetti, Venkataramaniah
Nanoscale Advances (2020doi
 
A crucial RNA-binding lysine residue in the Nab3 RRM domain undergoes SET1 and SET3-responsive methylation
Lee, Kwan Yin; Chopra, Anand; Burke, Giovanni L.; Chen, Ziyan; Greenblatt, Jack F.; Biggar, Kyle K.; Meneghini, Marc D.
Nucleic Acids Research (2020doi
 
Biological activity of esters of quinoxaline-7-carboxylate 1,4-di-N-oxide against E. histolytica and their analysis as potential thioredoxin reductase inhibitors
Soto-Sánchez, Jacqueline; Caro-Gómez, Luis A.; Paz-González, Alma D.; Marchat, Laurence A.; Rivera, Gildardo; Moo-Puc, Rosa; Arias, Diego G.; Ramírez-Moreno, Esther
Parasitology Research (2020doi
 
Design, Synthesis and Biochemical Evaluation of Novel Ethanoanthracenes and Related Compounds to Target Burkitt’s Lymphoma
Byrne, J. Andrew; Bright, A. Sandra; McKeown, P. James; O’Brien, E. John; Twamley, Brendan; Fayne, Darren; Williams, C. D.; Meegan, J. Mary
Pharmaceuticals 13 (1) (2020doi
 
Antiproliferative Activity of Secondary Metabolites from Zanthoxylum zanthoxyloides Lam: In vitro and in silico Studies
Moses, Andima; Paolo, Coghi; Li Jun, Yang; Vincent, Wong; Chrispus Mutuku, Ngule; Matthias, Heydenreich; Albert Jairo, Ndakala; Abiy, Yenesew; Solomon, Derese
Pharmacognosy Communications 10 (1) (2020doi
 
Deep-learning- and pharmacophore-based prediction of RAGE inhibitors
Huang, David Z; Kouznetsova, Valentina L; Tsigelny, Igor F
Physical Biology (2020doi
 
Hyperelodiones A-C, monoterpenoid polyprenylated acylphoroglucinols from Hypericum elodeoides, induce cancer cells apoptosis by targeting RXRα
Qiu, Daren; Zhou, Mi; Chen, Junjie; Wang, Guanghui; Lin, Ting; Huang, Yujie; Yu, Furong; Ding, Rong; Sun, Cuiling; Tian, Wenjing; Chen, Haifeng
Phytochemistry 170 (2020112216 doi
 
Involvement of Nrf2 and Keap1 in the Activation of Antioxidant Responsive Element (ARE) by Chemopreventive Agent Peptides from Soft-shelled Turtle
Wang, Nan; Wang, Wei; Sadiq, Faizan Ahmed; Wang, Shilei; Caiqin, Liu; Jianchang, Jin
Process Biochemistry (2020doi
 
VH-VL interdomain dynamics observed by computer simulations and NMR
Fernández-Quintero, Monica L.; Hoerschinger, Valentin J.; Lamp, Leonida M.; Bujotzek, Alexander; Georges, Guy; Liedl, Klaus R.
Proteins: Structure, Function, and Bioinformatics n/a (n/a) (2020doi
 
EXPRESS: S1P Receptor-Independent Lung Endothelial Cell Barrier Disruption Induced by FTY720 Regioisomers
Camp, Sara M.; Marciniak, Alexander; Chiang, Eddie T.; Garcia, Alexander N.; Bittman, Robert; Polt, Robin; Perez, Ruth G.; Dudek, Steven; Garcia, Joe G. N.
Pulmonary Circulation (20202045894020905521 doi
 
Molecular modeling provides a structural basis for PERK inhibitor selectivity towards RIPK1
Chintha, Chetan; Carlesso, Antonio; Gorman, Adrienne M.; Samali, Afshin; Eriksson, Leif A.
RSC Advances 10 (1) (2020367-375 doi
 
Synthetic inhibitor leads of human tropomyosin receptor kinase A (hTrkA)
Subramanian, Govindan; Vairagoundar, Rajendran; Bowen, Scott J.; Roush, Nicole; Zachary, Theresa; Javens, Christopher; Williams, Tracey; Janssen, Ann; Gonzales, Andrea
RSC Medicinal Chemistry (2020doi
 
Identification of S419 on human serum albumin as a novel biomarker for sarin and cyclosarin exposure
Fu, Feiyan; Liu, Haibo; Lu, Xiaogang; Zhang, Ruihua; Li, Liqin; Gao, Runli; Xie, Jianwei; Wang, Hongmei; Pei, Chengxin
Rapid Communications in Mass Spectrometry n/a (n/a) (2020e8721 doi
 
Spectroscopic and molecular docking studies reveal binding characteristics of nazartinib (EGF816) to human serum albumin
Almehizia, Abdulrahman A.; AlRabiah, Haitham; Bakheit, Ahmed H.; Hassan, Eman S. G.; Herqash, Rashed N.; Abdelhameed, Ali Saber
Royal Society Open Science 7 (1) (2020191595 doi
 
Formulation and Evaluation of Cyclodextrin-Based Nanosponges of Griseofulvin as Pediatric Oral Liquid Dosage Form for Enhancing Bioavailability and Masking Bitter Taste
Omar, Samia M.; Ibrahim, Fares; Ismail, Aliaa
Saudi Pharmaceutical Journal (2020doi
 
Design of an in vitro biocatalytic cascade for the manufacture of islatravir
Huffman, Mark A.; Fryszkowska, Anna; Alvizo, Oscar; Borra-Garske, Margie; Campos, Kevin R.; Canada, Keith A.; Devine, Paul N.; Duan, Da; Forstater, Jacob H.; Grosser, Shane T.; Halsey, Holst M.; Hughes, Gregory J.; Jo, Junyong; Joyce, Leo A.; Kolev, Joshua N.; Liang, Jack; Maloney, Kevin M.; Mann, Benjamin F.; Marshall, Nicholas M.; McLaughlin, Mark; Moore, Jeffrey C.; Murphy, Grant S.; Nawrat, Christopher C.; Nazor, Jovana; Novick, Scott; Patel, Niki R.; Rodriguez-Granillo, Agustina; Robaire, Sandra A.; Sherer, Edward C.; Truppo, Matthew D.; Whittaker, Aaron M.; Verma, Deeptak; Xiao, Li; Xu, Yingju; Yang, Hao
Science 366 (6470) (20191255 doi
 
Parathyroid Hormone Derivative with Reduced Osteoclastic Activity Promoted Bone Regeneration via Synergistic Bone Remodeling and Angiogenesis
Huang, Jinghuan; Lin, Dan; Wei, Zhanying; Li, Qi; Zheng, Jin; Zheng, Qixin; Cai, Lin; Li, Xiaolin; Yuan, Yuan; Li, Jingfeng
Small n/a (n/a) (20201905876 doi
 
A comprehensive study on narcissus tazetta subsp. tazetta L.: Chemo-profiling, isolation, anticholinesterase activity and molecular docking of amaryllidaceae alkaloids
Karakoyun, Ç; Bozkurt, B.; Çoban, G.; Masi, M.; Cimmino, A.; Evidente, A.; Unver Somer, N.
South African Journal of Botany 130 (2020148-154 doi
 
In silico studies of novel scaffold of thiazolidin-4-one derivatives as anti-Toxoplasma gondii agents by 2D/3D-QSAR, molecular docking, and molecular dynamics simulations
Abdizadeh, Rahman; Hadizadeh, Farzin; Abdizadeh, Tooba
Structural Chemistry (2020doi
 
Identification of novel interacting regions involving calcineurin and nuclear factor of activated T cells
Kitamura, Noriko; Shindo, Mayumi; Ohtsuka, Jun; Nakamura, Akira; Tanokura, Masaru; Hiroi, Takachika; Kaminuma, Osamu
The FASEB Journal n/a (n/a) (2020doi
 
Molecular docking, anti-proliferative activity and induction of apoptosis in human liver cancer cells treated with androstane derivatives: Implication of PI3K/AKT/mTOR pathway
Kattan, Shahad W.; Nafie, Mohamed S.; Elmgeed, Gamal A.; Alelwani, Walla; Badar, Muhammad; Tantawy, Mohamed A.
The Journal of Steroid Biochemistry and Molecular Biology (2020105604 doi
 
Synthesis and applications of theranostic oligonucleotides carrying multiple fluorine atoms
Metelev, Valeriy G.; Bogdanov, Alexei A., Jr.
Theranostics 10 (3) (20201391-1414 doi
 
Tracing and attribution of V-type nerve agents in human exposure by strategy of assessing the phosphonylated and disulfide adducts on ceruloplasmin
Fu, Feiyan; Chen, Jialin; Zhao, Pengcheng; Lu, Xiaogang; Gao, Runli; Chen, Dong; Liu, Haibo; Wang, Hongmei; Pei, Chengxin
Toxicology 430 (2020152346 doi
 
Protein adduct binding properties of tabun-subtype nerve agents after exposure in vitro and in vivo
Fu, Feiyan; Liu, Haibo; Gao, Runli; Zhao, Pengcheng; Lu, Xiaogang; Zhang, Ruihua; Wang, Liangliang; Wang, Hongmei; Pei, Chengxin
Toxicology Letters 321 (20201-11 doi
 
New Insights into the Type II Toxins from the Sea Anemone Heteractis crispa
Kalina, Rimma S.; Peigneur, Steve; Zelepuga, Elena A.; Dmitrenok, Pavel S.; Kvetkina, Aleksandra N.; Kim, Natalia Y.; Leychenko, Elena V.; Tytgat, Jan; Kozlovskaya, Emma P.; Monastyrnaya, Margarita M.; Gladkikh, Irina N.
Toxins 12 (1) (2020doi
 
Dissecting the molecular basis of high viscosity of monospecific and bispecific IgG antibodies
Tilegenova, Cholpon; Izadi, Saeed; Yin, Jianping; Huang, Christine S.; Wu, Jiansheng; Ellerman, Diego; Hymowitz, Sarah G.; Walters, Benjamin; Salisbury, Cleo; Carter, Paul J.
mAbs 12 (1) (20201692764 doi
 
Estimating and Predicting Exposure to Products from Emerging Technologies
Trump, Benjamin D.; Cummings, Christopher L.; Kuzma, Jennifer; Linkov, Igor; Vallero, Daniel A.
Synthetic Biology 2020: Frontiers in Risk Analysis and Governance Springer International Publishing (2020107-142 doi
 
Molecular Docking Using Quantum Mechanical-Based Methods
Heifetz, Alexander; Aucar, M. Gabriela; Cavasotto, Claudio N.
Quantum Mechanics in Drug Discovery Springer US (2020269-284 doi
 
Chapter 8
Ennaji, Moulay Mustapha; Gupta, Pramodkumar Pyarelal; Kasmi, Yassine; Podlipnik, Črtomir
Emerging and Reemerging Viral Pathogens Academic Press (2020121-145 doi
 
Computational Structural Biology for Drug Discovery
Ilatovskiy, Andrey V.; Abagyan, Ruben
Structural Biology in Drug Discovery (2020347-361 doi
 
Conformational Searching with Quantum Mechanics
Heifetz, Alexander; Habgood, Matthew; James, Tim; Heifetz, Alexander
Quantum Mechanics in Drug Discovery Springer US (2020207-229 doi
 
Chapter 17
Houde, Damian J.; Berkowitz, Steven A.; Temel, Deniz B.; Kinderman, Francis; Eryilmaz, Ertan
Biophysical Characterization of Proteins in Developing Biopharmaceuticals (Second Edition) Elsevier (2020505-526 doi
 
Accurate Scoring in Seconds with the Fragment Molecular Orbital and Density-Functional Tight-Binding Methods
Heifetz, Alexander; Morao, Inaki; Heifetz, Alexander; Fedorov, Dmitri G.
Quantum Mechanics in Drug Discovery Springer US (2020143-148 doi
 
Chapter 9
Ennaji, Moulay Mustapha; Dapiaggi, Federico; Pieraccini, Stefano; Potenza, Donatella; Vasile, Francesca; Podlipnik, Črtomir
Emerging and Reemerging Viral Pathogens Academic Press (2020147-177 doi
 
Environmental Toxicity (Q)SARs for Polymers as an Emerging Class of Materials in Regulatory Frameworks, with a Focus on Challenges and Possibilities Regarding Cationic Polymers
Roy, Kunal; Sanderson, Hans; Khan, Kabiruddin; Brun Hansen, Anna M.; Connors, Kristin; Lam, Monica W.; Roy, Kunal; Belanger, Scott
Ecotoxicological QSARs Springer US (2020681-705 doi
 
Chapter Two
Fishbein, James C.; Heilman, Jacqueline M.; Weng, Ching-Feng; Leong, Max K.
Advances in Molecular Toxicology 13 Elsevier (202031-68 doi