Abstract
We present a comprehensive study of the performance of fast scoring functions for library docking using the program FlexX as the docking engine. Four scoring functions, among them two recently developed knowledge-based potentials, are evaluated on seven target proteins whose binding sites represent a wide range of size, form, and polarity. The results of these calculations give valuable insight into strengths and weaknesses of current scoring functions. Furthermore, it is shown that a well-chosen combination of two of the tested scoring functions leads to a new, robust scoring scheme with superior performance in virtual screening.
Keywords
Virtual screeningStrengths and weaknessesDocking (animal)ChemistryMachine learningComputer scienceData miningArtificial intelligenceDrug discoveryBiochemistryPsychology
Affiliated Institutions
Related Publications
A general approach for developing system‐specific functions to score protein–ligand docked complexes using support vector inductive logic programming
Abstract Despite the increased recent use of protein–ligand and protein–protein docking in the drug discovery process due to the increases in computational power, the difficulty...
GAME: detecting <i>cis</i>-regulatory elements using a genetic algorithm
Abstract Motivation: Identification of a transcription factor binding sites is an important aspect of the analysis of genetic regulation. Many programs have been developed for t...
A typology of reviews: an analysis of 14 review types and associated methodologies
Abstract Background and objectives: The expansion of evidence‐based practice across sectors has lead to an increasing variety of review types. However, the diversity of terminol...
GEPIA: a web server for cancer and normal gene expression profiling and interactive analyses
Tremendous amount of RNA sequencing data have been produced by large consortium projects such as TCGA and GTEx, creating new opportunities for data mining and deeper understandi...
Polarized apical distribution of glycosyl-phosphatidylinositol-anchored proteins in a renal epithelial cell line.
Polarized epithelial cell monolayers contain two distinct plasma membrane domains as delineated by the presence of tight junctions--i.e., an apical surface that faces the extern...
Publication Info
- Year
- 2001
- Type
- article
- Volume
- 44
- Issue
- 7
- Pages
- 1035-1042
- Citations
- 487
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
487
OpenAlex
Cite This
Martin Ståhl,
Matthias Rarey
(2001).
Detailed Analysis of Scoring Functions for Virtual Screening.
Journal of Medicinal Chemistry
, 44
(7)
, 1035-1042.
https://doi.org/10.1021/jm0003992
Identifiers
- DOI
- 10.1021/jm0003992