SUPPORT AND TRAINING

Educational Events

Meetings

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MedChem by Design 2019, Europe

October 17, 2019Cambridge, UK

This is a 1-day symposium focusing on benefits of computer-aided ligand and structure-based drug design techniques for medicinal chemists. Short hands-on workshops in the morning will be followed by scientific presentations in the afternoon.

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MedChem by Design 2019, North America

December 05, 2019Cambridge, MA

This is a 1-day symposium focusing on benefits of computer-aided ligand and structure-based drug design techniques for medicinal chemists. Short hands-on workshops in the morning will be followed by scientific presentations in the afternoon.

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UGM & Conference 2020, Europe

May 12-15, 2020Amsterdam, Netherlands

The annual UGM & Conference is a 4-day event, consisting of workshops, scientific presentations, and a poster session as well as social activities including receptions and a conference dinner.

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UGM & Conference 2020, North America

June 23-26, 2020Montreal, Canada

The annual UGM & Conference is a 4-day event, consisting of workshops, scientific presentations, and a poster session as well as social activities including receptions and a conference dinner.

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Courses and Tutorials

Courses

Structure-Based Drug Design and Ligand Modification

 MOE 2019   molecular surfaces and maps - ligand interactions - conformational searching - ligand optimization - ligand selectivity - protein alignments and superposition


Advanced Structure-Based Design

 MOE 2019   pharmacophore modeling - docking - fragment-based design - scaffold replacement - R-group screening - project search - protein-ligand interaction fingerprints (PLIF)


Antibody Modeling and Protein Engineering

 MOE 2019   protein engineering - protein properties - developability - hot spot analysis - antibody modeling - humanization - molecular surfaces


Biologics: Protein Alignments, Modeling and Docking

 MOE 2019   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 2019   R-group profiles and analysis - MOEsaic - mmp analysis - descriptor calculations - conformational searching - molecular alignments - pharmacophore modeling and searching - diversity analysis


Cheminformatics and QSAR

 MOE 2019   MOE databases - calculated descriptors - fingerprints - QSAR modeling - binary QSAR - similarity searching - consensus modeling


Introduction to SVL

 MOE 2019   SVL - programming language - create scripts - customize MOE


MOE Project and Protein Family Modeling

 MOE 2019   MOE project - database management - specialized protein families - project data search - PLIF analysis


PSILO

 PSILO 2019   macromolecular repository - display electron density - 3D query searching - pocket similarity - central repository - specialized protein databases


Peptide Modeling, Conformational Searching and Docking

 MOE 2019   structure preparation - non-natural amino acids - conformational searching - distance restraints - peptide-protein docking - protein-ligand interaction fingerprints


Protein Alignments and Homology Modeling

 MOE 2019   homology modeling - loop modeling - loop conformational searching - sequence alignments - structure superposition - multimer alignments and superpositions


Small Molecule Virtual Screening

 MOE 2019   virtual screening compound libraries - descriptor, property and activity filtering - pharmacophores - docking - compound design


X-Ray Crystallography and Solvent Analysis

 MOE 2019   structure preparation - sidechain rotamer exploration - electron density maps - solvent analysis with 3D-RISM


Tutorials

Docking

 MOE 2019   protonate 3D - ligand docking - pharmacophore query - ligand pose analysis - surfaces and maps


Homology Modeling of Proteins

 MOE 2019   homologous sequence search - sequence alignments - protein templates - homology modeling - protein geometry - homology model evaluation


Protein Design

 MOE 2019   hot spot analysis - identify mutation sites - optimize protein properties - predict affinity and stability - calculate protein properties


Scaffold Replacement

 MOE 2019   fragment tools - scaffold replacement - pharmacophore model - ligand properties


Structure-Based Drug Design

 MOE 2019   SBDD - structure preparation - SiteView - QuickPrep - 2D ligand interactions - surfaces and maps - molecule builder


3D Visualization and Making Pictures

 MOE 2019   protein and ligand preparation - active site visualization - 2D ligand interactions diagrams - molecular surfaces - rendering options


Domain Motif Searching in MOE

 MOE 2019   structural search - sequence independent search - domain motif - similar stuctural motif - nuclear receptor family


Flexible Alignment

 MOE 2019   building polysaccharides - oligosaccharides - carbohydrates - anomeric center - structure minimization


LowModeMD

 MOE 2019   conformational search - loop sampling - tethered restraints - LowModeMD - shape descriptors


MedChem Transformations In-Cleft

 MOE 2019   molecular transformations - reactions - active site constraints - modification in the receptor pocket


Pharmacophore Query Editing and Searching

 MOE 2019   pharmacophores - extended hueckel theory - query editor - excluded volumes - pharmacophore search


Protein Alignment and Superposition

 MOE 2019   sequence alignments - structural superposition - sequence similarity - sequence identity


Protein Ligand Interaction Fingerprints (PLIF)

 MOE 2019   protein alignments - protein-ligand databases - PLIF - phamacophore query generator


QSAR: Modeling Experimental Data

 MOE 2019   QSAR - molecular descriptors - model validation - data analysis - plots


SD Pipelining Tools - How to Create a Fragment Database

 MOE 2019   SD pipeline tools - fragment database - scaffold replacement - data preparation - molecular conformations