Drug Discovery Software Tools

Chemical, protein-ligand, target, and pathway databases for drug discovery research.

Tools for drawing, viewing, and converting chemical structures in 2D and 3D formats.

Molecular dynamics simulations, force field tools, and protein preparation utilities.

Tools for predicting 3D structures of proteins based on sequence similarity to known structures.

Methods and servers for identifying and characterizing ligand binding sites on proteins.

Software and web services for predicting how small molecules bind to protein targets.

High-throughput virtual screening tools for rapidly evaluating large compound libraries against targets.

De novo drug design, fragment-based design, and lead optimization tools.

Methods for estimating and computing binding affinities and free energies of protein-ligand complexes.

Quantitative Structure-Activity Relationship tools for building predictive models from molecular descriptors.

Absorption, Distribution, Metabolism, Excretion, and Toxicity prediction tools.