Prospective performance evaluation of selected common virtual screening tools. Case study: Cyclooxygenase (COX) 1 and 2

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Kaserer, Teresa; Temml, Veronika; Kutil, Zsofia; Vanek, Tomas; Landa, Premysl; Schuster, Daniela;
(2015)
  • Publisher: Elsevier BV
  • Journal: European Journal of Medicinal Chemistry, volume 96, pages 445-457 (issn: 0223-5234, eissn: 1768-3254)
  • Publisher copyright policies & self-archiving
  • Related identifiers: pmc: PMC4444576, doi: 10.1016/j.ejmech.2015.04.017
  • Subject: ECFP4, Extended-connectivity fingerprints 4 | HBA, hydrogen bond acceptor | HIV-1, human immunodeficiency virus 1 | m. p., melting point | HBD, hydrogen bond donor | AA, arachidonic acid | MB, metal binding feature | TN, true negative hits | R, ring feature | NI, negative ionizable feature | ROCS, Rapid Overlay of Chemical Structures | Drug Discovery | Pharmacology | PGE2, Prostaglandin E2 | KEGG, Kyoto Encyclopedia of Genes and Genomes | SERMs, selective estrogen receptor modulators | Shape-based modeling | FP, false positive hits | PDB, Protein Databank | OEST, ROCS OpenEye shape Tanimoto | H, hydrophobic feature | C, cation | WOMBAT, World of Molecular Bioactivity | OECS, ROCS OpenEye ComboScore | Cyclooxygenase | Ar, aromatic feature | PASS, Prediction of Activity Spectra for Substances | Tc, Tanimoto coefficient | Docking | TP, true positive hits | FN, false negative hits | SEA, Similarity Ensemble Approach | FCFP6, Functional-class fingerprints 6 | Acc, accuracy | EE, early enrichment | A, anion | ACE, angiotensin-converting enzyme | Original Article | XVOL, exclusion volume | DUD, Directory of Useful Decoys | Organic Chemistry | Pharmacophore modeling | 2D similarity-based search | OE, overall enrichment | COX, cyclooxygenase | DES, diethylstilbestrol | Method comparison | GFA, genetic function approximation | MNA, multilevel neighborhoods of atoms

Computational methods can be applied in drug development for the identification of novel lead candidates, but also for the prediction of pharmacokinetic properties and potential adverse effects, thereby aiding to prioritize and identify the most promising compounds. In ... View more
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