Open AccessCheminformatics Meets Molecular Mechanics: A Combined Application of Knowledge-Based Pose Scoring and Physical Force Field-Based Hit Scoring Functions Improves the Accuracy of Structure-Based Virtual Screening
Author(s) -
Jui-Hua Hsieh,
Shuangye Yin,
Xiang S. Wang,
Shubin Liu,
Nikolay V. Dokholyan,
Alexander Tropsha
Publication year - 2012
Publication title -
carolina digital repository (university of north carolina at chapel hill)
Language(s) - English
DOI - 10.17615/y79v-wy82
Subject(s) - cheminformatics , virtual screening , force field (fiction) , computer science , field (mathematics) , artificial intelligence , machine learning , bioinformatics , mathematics , biology , drug discovery , pure mathematics