Keywords
Affiliated Institutions
Related Publications
Predicting Protein–Ligand Docking Structure with Graph Neural Network
Modern day drug discovery is extremely expensive and time consuming. Although computational approaches help accelerate and decrease the cost of drug discovery, existing computat...
<i>In silico</i>pharmacology for drug discovery: applications to targets and beyond
Computational ( in silico ) methods have been developed and widely applied to pharmacology hypothesis development and testing. These in silico methods include databases, quantit...
A detailed comparison of current docking and scoring methods on systems of pharmaceutical relevance
Abstract A thorough evaluation of some of the most advanced docking and scoring methods currently available is described, and guidelines for the choice of an appropriate protoco...
Protein-Based Virtual Screening of Chemical Databases. 1. Evaluation of Different Docking/Scoring Combinations
Three different database docking programs (Dock, FlexX, Gold) have been used in combination with seven scoring functions (Chemscore, Dock, FlexX, Fresno, Gold, Pmf, Score) to as...
CB-Dock2: improved protein–ligand blind docking by integrating cavity detection, docking and homologous template fitting
Abstract Protein-ligand blind docking is a powerful method for exploring the binding sites of receptors and the corresponding binding poses of ligands. It has seen wide applicat...
Publication Info
- Year
- 2003
- Type
- article
- Volume
- 9
- Issue
- 1
- Pages
- 47-57
- Citations
- 211
- Access
- Closed
External Links
Social Impact
Social media, news, blog, policy document mentions
Citation Metrics
Cite This
Identifiers
- DOI
- 10.1007/s00894-002-0112-y