Data Mining Meets Machine Learning: A Novel ANN‐based Multi‐body Interaction Docking Scoring Function (MBI‐score) Based on Utilizing Frequent Geometric and Chemical Patterns of Interfacial Atoms in Native Protein‐ligand Complexes-Reference-Cited by-同舟云学术

Data Mining Meets Machine Learning: A Novel ANN‐based Multi‐body Interaction Docking Scoring Function (MBI‐score) Based on Utilizing Frequent Geometric and Chemical Patterns of Interfacial Atoms in Native Protein‐ligand Complexes

Published:2022-03-09 Issue:8 Volume:41 Page:2100248
ISSN:1868-1743
Container-title:Molecular Informatics
language:en
Short-container-title:Molecular Informatics

Author:

Khashan Raed¹^ORCID,Tropsha Alexander²,Zheng Weifan³

Affiliation:

1. Molecular Modeling and Simulation Laboratory Department of Pharmaceutical Sciences Philadelphia College of Pharmacy University of the Sciences in Philadelphia Philadelphia PA 19104 United States

2. Laboratory for Molecular Modeling and Carolina Center for Exploratory Cheminformatics Research School of Pharmacy UNC Chapel Hill NC 27599 United States

3. Biomanufacturing Research Institute and Technology Enterprise (BRITE) NCCU Durham NC 27707 United States

Publisher

Wiley

Subject

Organic Chemistry,Computer Science Applications,Drug Discovery,Molecular Medicine,Structural Biology

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/minf.202100248

Reference43 articles.

1. Molecular Recognition and Docking Algorithms

2. Docking and scoring in virtual screening for drug discovery: methods and applications

3. A geometric approach to macromolecule-ligand interactions

4. INHIBITORS OF HIV-1 PROTEASE: A Major Success of Structure-Assisted Drug Design

5. A Critical Assessment of Docking Programs and Scoring Functions

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