Deep generative models have gained recent popularity for chemical design. Many of these
models have historically operated in 2D space; however, more recently explicit 3D …

Small organic molecules are often flexible, ie, they can adopt a variety of low-energy
conformations in solution that exist in equilibrium with each other. Two main search …

We introduce the Open Force Field (OpenFF) 2.0. 0 small molecule force field for drug-like
molecules, code-named Sage, which builds upon our previous iteration, Parsley. OpenFF …

The conformer generator ETKDG is a stochastic search method that utilizes distance
geometry together with knowledge derived from experimental crystal structures. It has been …

The spread of data-driven materials research has increased the need for systematically
designed materials property databases. However, the development of polymer databases …

Statistical and machine learning approaches predict drug-to-target relationships from 2D
small-molecule topology patterns. One might expect 3D information to improve these …

Leveraging congested catalyst scaffolds has emerged as a key strategy for altering innate
substrate site-selectivity profiles in C–H functionalization reactions. Similar to enzyme active …

Crystal structure databases offer ample opportunities to derive small molecule conformation
preferences, but the derived knowledge is not systematically applied in drug discovery …

Background: Force fields are used in a wide variety of contexts for classical molecular
simulation, including studies on protein-ligand binding, membrane permeation, and …

Computer-aided drug design methods such as docking, pharmacophore searching, 3D
database searching, and the creation of 3D-QSAR models need conformational ensembles …