Conditional Probability: A New Fusion Method for Merging Disparate Virtual Screening Results
- 21 January 2004
- journal article
- Published by American Chemical Society (ACS) in Journal of Chemical Information and Computer Sciences
- Vol. 44 (2) , 601-609
- https://doi.org/10.1021/ci034234o
Abstract
This paper introduces a new consensus scoring approach for merging the results of different virtual screening methods based on conditional probabilities. The technique is experimentally evaluated using several ligand-based virtual screening methods and compared to two variations of the established Sum-rank fusion method where it performs as well or better than the Sum-rank methods. Our experiments confirm that consensus scoring increases the number of active compounds retrieved with respect to the best individual methods on average.Keywords
This publication has 13 references indexed in Scilit:
- A Highly Selective, Non-Hydantoin, Non-Carboxylic Acid Inhibitor of Aldose Reductase with Potent Oral Activity in Diabetic Rat Models: 6-(5-Chloro-3-methylbenzofuran- 2-sulfonyl)-2-H-pyridazin-3-oneJournal of Medicinal Chemistry, 2003
- N6-Cyclopentyl-2-(3-phenylaminocarbonyltriazene-1-yl)adenosine (TCPA), a Very Selective Agonist with High Affinity for the Human Adenosine A1 ReceptorJournal of Medicinal Chemistry, 2003
- Design, Synthesis, and Pharmacological Profile of Novel Fused Pyrazolo[4,3-d]pyridine and Pyrazolo[3,4-b][1,8]naphthyridine Isosteres: A New Class of Potent and Selective Acetylcholinesterase InhibitorsJournal of Medicinal Chemistry, 2003
- Synthesis and Structure−Affinity Relationships of NovelN-(1-Ethyl-4-methylhexahydro-1,4-diazepin-6-yl)pyridine-3-carboxamides with Potent Serotonin 5-HT3and Dopamine D2Receptor Antagonistic ActivityJournal of Medicinal Chemistry, 2003
- Structure−Activity Relationships of Dimethindene Derivatives as New M2-Selective Muscarinic Receptor AntagonistsJournal of Medicinal Chemistry, 2003
- Evaluation of Similarity Measures for Searching the Dictionary of Natural Products DatabaseJournal of Chemical Information and Computer Sciences, 2003
- Combination of Fingerprint-Based Similarity Coefficients Using Data FusionJournal of Chemical Information and Computer Sciences, 2002
- Hydantoin-Substituted 4,6-Dichloroindole-2-carboxylic Acids as Ligands with High Affinity for the Glycine Binding Site of the NMDA ReceptorJournal of Medicinal Chemistry, 2002
- RASCAL: Calculation of Graph Similarity using Maximum Common Edge SubgraphsThe Computer Journal, 2002
- A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shapeJournal of Computational Chemistry, 1996