Cheminformatics and QSAR

Computing molecular properties for a database of small molecules using Calculate Descriptors

This video shows how to compute molecular properties for a database of molecules for tasks such as filtering, building QSAR mod...
Nov-21-2023

Preparing an SDF file for use in MOE

This video shows how to prepare an SDF file for use in MOE such as docking, generating conformations or QSAR modeling. [link]...
Oct-18-2023

MOE Database Viewer: Advanced Molecular and Data Visualization

This webinar focuses on the advanced visualization capabilities of the MOE Database Viewer. Topics include 2D and 3D molecule d...
Nov-21-2023

MOEsaic: Mining Activity Data to Guide a Medicinal Chemistry Campaign

Matched Molecular Pair analysis on an activity data set enables finding activity cliffs and bioisosteres, providing insight on ...
Nov-21-2023

MOEsaic: The Application of Matched Molecular Pair Analysis to SAR Exploration

With the increasing size of data sets and the parallel development of multiple structural series in medicinal chemistry project...
Nov-21-2023

CLE: An Interactive Web-Based Combinatorial Library Enumerator

This video covers the Web-Based Combinatorial Library Enumerator in MOE. [link]video.chemcomp[d]com/watch/oamYtMVNqacZ9dnJLB1C...
Oct-18-2023

Introducing CLE: An Interactive Web-Based Combinatorial Library Enumerator

MOE’s new Combinatorial Library Enumerator application is designed to help chemists select suitable reagents from available com...
Dec-18-2023

Combinatorial Library Enumeration for Structure-Based Drug Design

A thorough investigation of possible substituents around a molecular core which we wish to preserve is a common way forward in ...
Nov-21-2023

New and Enhanced Features in MOE 2022.02

MOE’s latest release continues the development of its comprehensive package of applications for computer-aided molecular design...
Nov-21-2023