Molecular docking has become an important component of the drug discovery process.
Since first being developed in the 1980s, advancements in the power of computer hardware …

Data‐driven epoch, the development of machine learning (ML) in materials and device
design is an irreversible trend. Its ability and efficiency to handle nonlinear and game …

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 …

Rational compound design remains a challenging problem for both computational methods
and medicinal chemists. Computational generative methods have begun to show promising …

A molecule's geometry, also known as conformation, is one of a molecule's most important
properties, determining the reactions it participates in, the bonds it forms, and the …

Abstract Pharmit (http://pharmit. csb. pitt. edu) provides an online, interactive environment for
the virtual screening of large compound databases using pharmacophores, molecular …

Anthraquinone derivatives are being considered for large scale energy storage applications
because of their chemical tunability and rapid redox kinetics. The authors investigate four …

We present a substantial update to the open-source POVME binding pocket analysis
software. New capabilities of POVME 3.0 include a flexible chemical coloring scheme for …

Molecular docking is a computational method for predicting the placement of ligands in the
binding sites of their receptor (s). In this review, we discuss the methodological …

Stages in a typical drug discovery organization include target selection, hit identification,
lead optimization, preclinical and clinical studies. Hit identification and lead optimization are …