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MedChem by Design 2024, Europe

09 octobreBâle, Suisse

MedChem by Design est un symposium d'une journée axé sur les avantages des techniques de conception de médicaments assistées par ordinateur et basées sur la structure pour les chimistes médicinaux. De courts ateliers le matin seront suivis de présentations scientifiques l'après-midi.

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UGM & Conférence 2024, Amérique du Nord

25-28 juinMontréal, Canada

L'UGM et conférence nord-américaine 2024 de CCG est un événement de 4 jours, composé d'ateliers, de présentations scientifiques et d'une séance d'affiches ainsi que d'activités sociales comprenant des réceptions et un dîner de conférence.

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UGM & Conférence 2024, Europe

21-24 maiLyon, France

L'UGM et conférence européenne 2024 de CCG est un événement de 4 jours, composé d'ateliers, de présentations scientifiques et d'une séance d'affiches ainsi que d'activités sociales comprenant des réceptions et un dîner de conférence.

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MedChem by Design 2024, Amérique du Nord

25 avrilCambridge, MA

MedChem by Design est un symposium d'une journée axé sur les avantages des techniques de conception de médicaments assistées par ordinateur et basées sur la structure pour les chimistes médicinaux. De courts ateliers le matin seront suivis de présentations scientifiques l'après-midi.

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Biologics By Design 2022, Online (JST)

28 juilletEn ligne

Biologics by Design is an online 1-day meeting focusing on methods in early stage biologics design. Computational biologics design workshops in the morning are followed by scientific presentations in the afternoon.

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Cours et Tutoriels

Accédez aux cours et aux tutoriels MOE via le menu Help de l’interface MOE. Demandez un essai ou Contactez-nous pour plus d'informations.

Cours

Structure-Based Drug Design and Ligand Modification

 MOE 2022   molecular surfaces and maps - ligand interactions - conformational searching - ligand optimization - ligand selectivity - protein alignments and superposition


Advanced Structure-Based Design

 MOE 2022   pharmacophore modeling - docking - fragment-based design - scaffold replacement - R-group screening - project search - protein-ligand interaction fingerprints (PLIF)


Antibody Modeling and Protein Engineering

 MOE 2022   protein engineering - protein properties - developability - hot spot analysis - antibody modeling - humanization - molecular surfaces


Biologics: Protein Alignments, Modeling and Docking

 MOE 2022   alignments and superposition - loop and linker modeling - homology modeling - protein docking - solubility analysis - 2D hot spot mapping - protein ligand interaction fingerprints - QSAR modeling


Ligand-Based Drug Design and SAR Analysis

 MOE 2022   R-group profiles and analysis - MOEsaic - mmp analysis - descriptor calculations - conformational searching - molecular alignments - pharmacophore modeling and searching - diversity analysis


Cheminformatics and QSAR

 MOE 2022   MOE databases - calculated descriptors - fingerprints - QSAR modeling - binary QSAR - similarity searching - consensus modeling


Introduction to SVL

 MOE 2022   SVL - programming language - create scripts - customize MOE


MOE Project and Protein Family Modeling

 MOE 2022   MOE project - database management - specialized protein families - project data search - PLIF analysis


PSILO

 PSILO 2022   macromolecular repository - display electron density - 3D query searching - pocket similarity - central repository - specialized protein databases


Peptide Modeling, Conformational Searching and Docking

 MOE 2022   structure preparation - non-natural amino acids - conformational searching - distance restraints - peptide-protein docking - protein-ligand interaction fingerprints


Protein Alignments and Homology Modeling

 MOE 2022   homology modeling - loop modeling - loop conformational searching - sequence alignments - structure superposition - multimer alignments and superpositions


Small Molecule Virtual Screening

 MOE 2022   virtual screening compound libraries - descriptor, property and activity filtering - pharmacophores - docking - compound design


X-Ray Crystallography and Solvent Analysis

 MOE 2022   structure preparation - sidechain rotamer exploration - electron density maps - solvent analysis with 3D-RISM


Tutoriels

Docking

 MOE 2022   protonate 3D - ligand docking - pharmacophore query - ligand pose analysis - surfaces and maps


Homology Modeling of Proteins

 MOE 2022   homologous sequence search - sequence alignments - protein templates - homology modeling - protein geometry - homology model evaluation


Protein Design

 MOE 2022   hot spot analysis - identify mutation sites - optimize protein properties - predict affinity and stability - calculate protein properties


Scaffold Replacement

 MOE 2022   fragment tools - scaffold replacement - pharmacophore model - ligand properties


Structure-Based Drug Design

 MOE 2022   SBDD - structure preparation - SiteView - QuickPrep - 2D ligand interactions - surfaces and maps - molecule builder


3D Visualization and Making Pictures

 MOE 2022   protein and ligand preparation - active site visualization - 2D ligand interactions diagrams - molecular surfaces - rendering options


Domain Motif Searching in MOE

 MOE 2022   structural search - sequence independent search - domain motif - similar stuctural motif - nuclear receptor family


Flexible Alignment

 MOE 2022   building polysaccharides - oligosaccharides - carbohydrates - anomeric center - structure minimization


LowModeMD

 MOE 2022   conformational search - loop sampling - tethered restraints - LowModeMD - shape descriptors


MedChem Transformations In-Cleft

 MOE 2022   molecular transformations - reactions - active site constraints - modification in the receptor pocket


Pharmacophore Query Editing and Searching

 MOE 2022   pharmacophores - extended hueckel theory - query editor - excluded volumes - pharmacophore search


Protein Alignment and Superposition

 MOE 2022   sequence alignments - structural superposition - sequence similarity - sequence identity


Protein Ligand Interaction Fingerprints (PLIF)

 MOE 2022   protein alignments - protein-ligand databases - PLIF - phamacophore query generator


QSAR: Modeling Experimental Data

 MOE 2022   QSAR - molecular descriptors - model validation - data analysis - plots


SD Pipelining Tools - How to Create a Fragment Database

 MOE 2022   SD pipeline tools - fragment database - scaffold replacement - data preparation - molecular conformations