An overview of scoring functions used for protein–ligand interactions in molecular docking
J Li, A Fu, L Zhang - Interdisciplinary Sciences: Computational Life …, 2019 - Springer
Currently, molecular docking is becoming a key tool in drug discovery and molecular
modeling applications. The reliability of molecular docking depends on the accuracy of the …
modeling applications. The reliability of molecular docking depends on the accuracy of the …
Scoring functions and their evaluation methods for protein–ligand docking: recent advances and future directions
SY Huang, SZ Grinter, X Zou - Physical Chemistry Chemical Physics, 2010 - pubs.rsc.org
The scoring function is one of the most important components in structure-based drug
design. Despite considerable success, accurate and rapid prediction of protein–ligand …
design. Despite considerable success, accurate and rapid prediction of protein–ligand …
Comprehensive evaluation of ten docking programs on a diverse set of protein–ligand complexes: the prediction accuracy of sampling power and scoring power
Z Wang, H Sun, X Yao, D Li, L Xu, Y Li… - Physical Chemistry …, 2016 - pubs.rsc.org
As one of the most popular computational approaches in modern structure-based drug
design, molecular docking can be used not only to identify the correct conformation of a …
design, molecular docking can be used not only to identify the correct conformation of a …
[HTML][HTML] Advances and challenges in protein-ligand docking
SY Huang, X Zou - International journal of molecular sciences, 2010 - mdpi.com
Molecular docking is a widely-used computational tool for the study of molecular recognition,
which aims to predict the binding mode and binding affinity of a complex formed by two or …
which aims to predict the binding mode and binding affinity of a complex formed by two or …
Does a more precise chemical description of protein–ligand complexes lead to more accurate prediction of binding affinity?
PJ Ballester, A Schreyer… - Journal of chemical …, 2014 - ACS Publications
Predicting the binding affinities of large sets of diverse molecules against a range of
macromolecular targets is an extremely challenging task. The scoring functions that attempt …
macromolecular targets is an extremely challenging task. The scoring functions that attempt …
VoteDock: consensus docking method for prediction of protein–ligand interactions
D Plewczynski, M Łażniewski… - Journal of …, 2011 - Wiley Online Library
Molecular recognition plays a fundamental role in all biological processes, and that is why
great efforts have been made to understand and predict protein–ligand interactions. Finding …
great efforts have been made to understand and predict protein–ligand interactions. Finding …
[HTML][HTML] New machine learning and physics-based scoring functions for drug discovery
Scoring functions are essential for modern in silico drug discovery. However, the accurate
prediction of binding affinity by scoring functions remains a challenging task. The …
prediction of binding affinity by scoring functions remains a challenging task. The …
A machine learning approach to predicting protein–ligand binding affinity with applications to molecular docking
PJ Ballester, JBO Mitchell - Bioinformatics, 2010 - academic.oup.com
Motivation: Accurately predicting the binding affinities of large sets of diverse protein–ligand
complexes is an extremely challenging task. The scoring functions that attempt such …
complexes is an extremely challenging task. The scoring functions that attempt such …
[HTML][HTML] Substituting random forest for multiple linear regression improves binding affinity prediction of scoring functions: Cyscore as a case study
Background State-of-the-art protein-ligand docking methods are generally limited by the
traditionally low accuracy of their scoring functions, which are used to predict binding affinity …
traditionally low accuracy of their scoring functions, which are used to predict binding affinity …
A new, improved hybrid scoring function for molecular docking and scoring based on AutoDock and AutoDock Vina
VY Tanchuk, VO Tanin, AI Vovk… - Chemical biology & drug …, 2016 - Wiley Online Library
Automated docking is one of the most important tools for structure‐based drug design that
allows prediction of ligand binding poses and also provides an estimate of how well small …
allows prediction of ligand binding poses and also provides an estimate of how well small …
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