title: Pharmacophore-similarity-based QSAR (PS-QSAR) for group-specific biological activity predictions.
abstract: Recent technological breakthroughs in medicinal chemistry arena had ameliorated the perspectives of quantitative structure-activity relationship (QSAR) methods. In this direction, we developed a group-based QSAR method based on pharmacophore-similarity concept which takes into account the 2D topological pharmacophoric descriptors and predicts the group-specific biological activities. This activity prediction may assist the contribution of certain pharmacophore features encoded by respective fragments toward activity improvement and/or detrimental effects. We termed this method as pharmacophore-similarity-based QSAR (PS-QSAR) and studied the activity contribution of fragments from 3-hydroxypyridinones derivatives possessing antimalarial activities.
authors.affiliation: a Department of Bioinformatics , Applied Botany Centre (ABC), Gujarat University , Ahmedabad 380009 , Gujarat , India.
authors.forename: Sivakumar
authors.initials: S
authors.lastname: Prasanth Kumar
authors.forename: Yogesh T
authors.initials: YT
authors.lastname: Jasrai
authors.forename: Himanshu A
authors.initials: HA
authors.lastname: Pandya
authors.forename: Rakesh M
authors.initials: RM
authors.lastname: Rawal
mesh_terms: D000465:Algorithms; D000962:Antimalarials / Q000737:chemistry* / Q000494:pharmacology; D002626:Chemistry, Pharmaceutical / Q000379:methods; D015195:Drug Design; D007502:Iron Chelating Agents / Q000737:chemistry / Q000494:pharmacology; D008956:Models, Chemical; D015394:Molecular Structure; D010963:Plasmodium falciparum / Q000187:drug effects / Q000254:growth & development; D011728:Pyridones / Q000737:chemistry* / Q000494:pharmacology; D021281:Quantitative Structure-Activity Relationship
chemical_list: D000962:Antimalarials; D007502:Iron Chelating Agents; D011728:Pyridones; C020366:3-hydroxy-4-pyridone
keywords: 2D QSAR; antimalarials; group-based QSAR; pharmacophore-similarity-based QSAR (PS-QSAR); topological pharmacophore descriptors