Structure-based protein–ligand interaction fingerprints for binding affinity prediction

Structure-based protein–ligand interaction fingerprints for binding affinity prediction

Binding affinity prediction (BAP) using protein–ligand complex structures is crucial to computer-aided drug design, but remains a challenging problem. To achieve efficient and accurate BAP, machine-learning scoring functions (SFs) based on a wide range of descriptors have been developed. Among those...

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Bibliographic Details
Main Authors: Debby D. Wang, Moon-Tong Chan, Hong Yan
Format: Article
Language:English
Published: Elsevier 2021-01-01
Series:Computational and Structural Biotechnology Journal
Subjects:
Interaction fingerprint
Protein–ligand binding affinity
Scoring function
Machine learning
Computer-aided drug design
Online Access:http://www.sciencedirect.com/science/article/pii/S2001037021004839

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