CB-Dock: a web server for cavity detection-guided protein–ligand blind docking

• Published in: Acta pharmacologica Sinica Vol. 41; no. 1; pp. 138 - 144
• Main Authors: Liu, Yang, Grimm, Maximilian, Dai, Wen-tao, Hou, Mu-chun, Xiao, Zhi-Xiong, Cao, Yang
• Format: Journal Article
• Language: English
• Published: Singapore Springer Singapore 01.01.2020; Nature Publishing Group
• Subjects: Algorithms; Binding Sites; Biomedical and Life Sciences; Biomedicine; Databases, Protein; Drug Design; Immunology; Internal Medicine; Internet; Ligands; Medical Microbiology; Molecular Docking Simulation; Pharmacology/Toxicology; Protein structure; Proteins; Proteins - chemistry; Software; Vaccine; computer-aided drug discovery; computer-aided design; bioinformatics

As the number of elucidated protein structures is rapidly increasing, the growing data call for methods to efficiently exploit the structural information for biological and pharmaceutical purposes. Given the three-dimensional (3D) structure of a protein and a ligand, predicting their binding sites a...