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 …
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 …
ID-Score: a new empirical scoring function based on a comprehensive set of descriptors related to protein–ligand interactions
GB Li, LL Yang, WJ Wang, LL Li… - Journal of chemical …, 2013 - ACS Publications
Scoring functions have been widely used to assess protein–ligand binding affinity in
structure-based drug discovery. However, currently commonly used scoring functions face …
structure-based drug discovery. However, currently commonly used scoring functions face …
Improving scoring‐docking‐screening powers of protein–ligand scoring functions using random forest
The development of new protein–ligand scoring functions using machine learning
algorithms, such as random forest, has been of significant interest. By efficiently utilizing …
algorithms, such as random forest, has been of significant interest. By efficiently utilizing …
Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term
Scoring functions are important components in molecular docking for structure-based drug
discovery. Traditional scoring functions, generally empirical-or force field-based, are robust …
discovery. Traditional scoring functions, generally empirical-or force field-based, are robust …
[HTML][HTML] 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 …
Comparative assessment of scoring functions: the CASF-2016 update
In structure-based drug design, scoring functions are often employed to evaluate protein–
ligand interactions. A variety of scoring functions have been developed so far, and thus …
ligand interactions. A variety of scoring functions have been developed so far, and thus …
Classification of current scoring functions
J Liu, R Wang - Journal of chemical information and modeling, 2015 - ACS Publications
Scoring functions are a class of computational methods widely applied in structure-based
drug design for evaluating protein–ligand interactions. Dozens of scoring functions have …
drug design for evaluating protein–ligand interactions. Dozens of scoring functions have …
Converging a Knowledge-Based Scoring Function: DrugScore2018
J Dittrich, D Schmidt, C Pfleger… - Journal of chemical …, 2018 - ACS Publications
We present DrugScore2018, a new version of the knowledge-based scoring function
DrugScore, which builds upon the same formalism used to derive DrugScore but exploits a …
DrugScore, which builds upon the same formalism used to derive DrugScore but exploits a …
Statistical potential for modeling and ranking of protein–ligand interactions
Applications in structural biology and medicinal chemistry require protein–ligand scoring
functions for two distinct tasks:(i) ranking different poses of a small molecule in a protein …
functions for two distinct tasks:(i) ranking different poses of a small molecule in a protein …