Forging the basis for developing protein–ligand interaction scoring functions
Z Liu, M Su, L Han, J Liu, Q Yang, Y Li… - Accounts of chemical …, 2017 - ACS Publications
Conspectus In structure-based drug design, scoring functions are widely used for fast
evaluation of protein–ligand interactions. They are often applied in combination with …
evaluation of protein–ligand interactions. They are often applied in combination with …
Comparative assessment of scoring functions on a diverse test set
Scoring functions are widely applied to the evaluation of protein− ligand binding in structure-
based drug design. We have conducted a comparative assessment of 16 popular scoring …
based drug design. We have conducted a comparative assessment of 16 popular scoring …
Comparative assessment of scoring functions on an updated benchmark: 1. Compilation of the test set
Y Li, Z Liu, J Li, L Han, J Liu, Z Zhao… - Journal of chemical …, 2014 - ACS Publications
Scoring functions are often applied in combination with molecular docking methods to
predict ligand binding poses and ligand binding affinities or to identify active compounds …
predict ligand binding poses and ligand binding affinities or to identify active compounds …
Comparative assessment of scoring functions on an updated benchmark: 2. Evaluation methods and general results
Our comparative assessment of scoring functions (CASF) benchmark is created to provide
an objective evaluation of current scoring functions. The key idea of CASF is to compare the …
an objective evaluation of current scoring functions. The key idea of CASF is to compare 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 …
Scoring functions for protein–ligand interactions: a critical perspective
T Schulz-Gasch, M Stahl - Drug Discovery Today: Technologies, 2004 - Elsevier
Scoring functions play an essential role in structure-based virtual screening. They are
required to guide the docking of candidate compounds to structures of receptor binding …
required to guide the docking of candidate compounds to structures of receptor binding …
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 …
Ligand− protein database: Linking protein− ligand complex structures to binding data
O Roche, R Kiyama, CL Brooks - Journal of medicinal chemistry, 2001 - ACS Publications
In computational structure-based drug design, the scoring functions are the cornerstones to
the success of design/discovery. Many approaches have been explored to improve their …
the success of design/discovery. Many approaches have been explored to improve their …
Assessing protein–ligand interaction scoring functions with the CASF-2013 benchmark
Scoring functions are a group of computational methods widely applied in structure-based
drug design for fast evaluation of protein–ligand interactions. To date, a whole spectrum of …
drug design for fast evaluation of protein–ligand interactions. To date, a whole spectrum of …
[PDF][PDF] Docking and ligand binding affinity: uses and pitfalls
MJR Yunta - Am. J. Model. Optim, 2016 - researchgate.net
In this review article, we will explore the foundations of different classes of docking and
scoring functions, their possible limitations, and their suitable application domains. We also …
scoring functions, their possible limitations, and their suitable application domains. We also …