An analysis of QSAR research based on machine learning concepts

MR Keyvanpour, MB Shirzad - Current Drug Discovery …, 2021 - ingentaconnect.com
Quantitative Structure–Activity Relationship (QSAR) is a popular approach developed to
correlate chemical molecules with their biological activities based on their chemical …

Towards the revival of interpretable QSAR models

W Shoombuatong, P Prathipati, W Owasirikul… - Advances in QSAR …, 2017 - Springer
Quantitative structure-activity relationship (QSAR) has been instrumental in aiding medicinal
chemists and physical scientists in understanding how modification of substituents at …

QSAR without borders

EN Muratov, J Bajorath, RP Sheridan… - Chemical Society …, 2020 - pubs.rsc.org
Prediction of chemical bioactivity and physical properties has been one of the most
important applications of statistical and more recently, machine learning and artificial …

Deep neural networks for QSAR

Y Xu - Artificial intelligence in drug design, 2022 - Springer
Quantitative structure–activity relationship (QSAR) models are routinely applied
computational tools in the drug discovery process. QSAR models are regression or …

Web-based quantitative structure–activity relationship resources facilitate effective drug discovery

YL Wang, JY Li, XX Shi, Z Wang, GF Hao… - Topics in Current …, 2021 - Springer
Traditional drug discovery effectively contributes to the treatment of many diseases but is
limited by high costs and long cycles. Quantitative structure–activity relationship (QSAR) …

[PDF][PDF] Validation of QSAR models-strategies and importance

R Veerasamy, H Rajak, A Jain, S Sivadasan… - Int. J. Drug Des …, 2011 - researchgate.net
Quantitative Structure-Activity Relationship (QSAR) is based on the hypothesis that changes
in molecular structure reflect changes in the observed response or biological activity. The …

An automated framework for QSAR model building

S Kausar, AO Falcao - Journal of cheminformatics, 2018 - Springer
Background In-silico quantitative structure–activity relationship (QSAR) models based tools
are widely used to screen huge databases of compounds in order to determine the …

QSAR modeling: where have you been? Where are you going to?

A Cherkasov, EN Muratov, D Fourches… - Journal of medicinal …, 2014 - ACS Publications
Quantitative structure–activity relationship modeling is one of the major computational tools
employed in medicinal chemistry. However, throughout its entire history it has drawn both …

Quantitative structure-activity relationships: a novel approach of drug design and discovery

A Vaidya, S Jain, S Jain, AK Jain… - Journal of …, 2014 - ingentaconnect.com
Quantitative structure-activity relationships (QSAR) play a central role in computational
molecular modeling methodologies, since last two decade. QSARs are cheaper and rapid …

Comprehensive ensemble in QSAR prediction for drug discovery

S Kwon, H Bae, J Jo, S Yoon - BMC bioinformatics, 2019 - Springer
Background Quantitative structure-activity relationship (QSAR) is a computational modeling
method for revealing relationships between structural properties of chemical compounds …