Geometric filters for protein–ligand complexes based on phenomenological molecular models

• Published in: Вiopolymers and Cell
• Date: 2013
• Main Authors: Sudakov, O.O., Balinskyi, O.M., Platonov, M.O., Kovalskyy, D.B.
• Format: Article
• Language: English
• Published: Інститут молекулярної біології і генетики НАН України 2013
• Subjects: Bioinformatics
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/153215
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: Geometric filters for protein–ligand complexes based on phenomenological molecular models / O.O. Sudakov, O.M. Balinskyi, M.O. Platonov, D.B. Kovalskyy // Вiopolymers and Cell. — 2013. — Т. 29, №. 5. — С. 418-423. — Бібліогр.: 9 назв. — англ.

Molecular docking is a widely used method of computer-aided drug design capable of accurate prediction of protein-ligand complex conformations. However, scoring functions used to estimate free energy of binding still lack accuracy. Aim. Development of computationally simple and rapid algorithms for...