Quantitative Structure and Activity Relationship (QSAR/HKSA) Modeling and Analysis and Design of New Compounds

Connection quantitative structure – activity (QSAR) or connection quantitative structure – activity (HKSA) is approach mathematical in chemistry computing used For connect characteristic structure molecule with activity biological or characteristic chemistry-physics certain ( Cherkasov et al., 2014). In two decade Lastly , QSAR experienced development rapidly through integration with technique learning machine And intelligence artificial , which allows prediction more accurate to activity compound bioactive . QSAR uses descriptor molecules that represent characteristic electronic , steric , hydrophobic , and topology molecules , so that can translated to in mathematical models predictive . Descriptor This obtained Good from experiment and calculation theoretical based chemistry computing , including mechanics quantum . QSAR proven efficient in design compound new Because can used For filter thousands molecule candidate in a way fast before done test biological or synthesis chemistry , so that save cost And time study Besides on field pharmaceuticals , QSAR also applied in toxicology predictive , assessment risk environment , and functional material design new . Article This discuss draft QSAR/HKSA basics , use descriptor theoretical , calculation characteristic chemistry-physics , engineering modeling , model validation , and analysis the role of QSAR in design compound new . With review literature latest , articles This give understanding deep about strength And limitations of QSAR in research chemistry .