Ligand-Based Design

Building molecules using the Small Molecule Builder

This video shows how to build a small molecule from scratch; modifying atoms and bond orders, controlling dihedral angles, ster...
Jan-26-2024

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

How to Align Two Small Molecules Using Flexible Alignment

Flexible Alignment is an application for flexibly aligning small molecules. The method accepts as input a collection of small m...
Jun-26-2023

Interactive superposition of two or more molecules using Superpose Molecules

This video shows how to interactively superpose two protein-ligand complexes based on a set of selected atoms from each bound l...
Nov-21-2023

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

Pharmacophore Search

This video shows how to perform a Pharmacophore Search to find novel compounds based on their pharmacophoric features. [link...
Oct-18-2023

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

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