Punitha P, Jasmine Jessy
Effect of Meta-Cognitive Strategy-Based Activities on Executive Functioning, Social Networking, and Instrumental Activities of Daily Living Among Women
Cureus
increasing use information technology discovery new molecular entities encourages use modern molecularmodeling tools help teach important concepts drug design chemistry pharmacy undergraduate students particular statistical models quantitative structureactivity relationships qsaroften 3d qsar variantare commonly used development optimization leading compound describe drug discovery methods taught learned means free opensource web applications specifically online platform www3dqsarcom new suite web applications integrated drug design teaching course one provides theoretical practical perspectives include teaching protocol pharmaceutical biotechnology master students pharmacy faculty sapienza rome university introduced drug design starting choice among recent articles describing potencies series molecules tested biological target student expected build 3d qsar ligandbased model chosen publication proceeding follows creating initial data set pymoledit generating global minimum conformations pyconfsearch proposing promising mutual alignment pyalign finally building optimizing robust 3d qsar models pycomfa student activities also help validate new molecular modeling tools especially usability inexperienced hands fully demonstrate effectiveness protocol tools include work performed four students four coauthors detailing satisfactory 3d qsar models obtained scientifically complete experiences undergraduates made possible efficiency 3d qsar methodology provide exposure computational tools spirit traditional laboratory exercises obsolescence classic comparative molecular field analysis sybyl host 3dqsar web portal offers one available means performing wellestablished 3d qsar method