Web services as applications' integration tool: QikProp case study. - Abdel Laoui; Valery R. Polyakov (J. Comput. Chem., 2011)

Enrichment Analysis for Discovering Biological Associations in Phenotypic Screens. - Valery R. Polyakov; Neil D. Moorcroft; Amar Drawid (J. Chem. Inf. Model., 2014)

FOCUS - Development of a Global Communication and Modeling Platform for Applied and Computational Medicinal Chemists. - Nikolaus Stiefl; Peter Gedeck; Donovan Chin; Peter Hunt; Mika K. Lindvall; Katrin Spiegel; Clayton Springer; Scott Biller; Christoph L. Buenemann; Takanori Kanazawa; Mitsunori Kato; Richard A. Lewis; et al. (J. Chem. Inf. Model., 2015)

In silico generation of novel, drug-like chemical matter using the LSTM neural network. - Peter Ertl; Richard Lewis; Eric J. Martin; Valery R. Polyakov (CoRR, 2017)

Profile-QSAR 2.0: Kinase Virtual Screening Accuracy Comparable to Four-Concentration IC50s for Realistically Novel Compounds. - Eric J. Martin; Valery R. Polyakov; Li Tian; Rolando C. Perez (J. Chem. Inf. Model., 2017)

All-Assay-Max2 pQSAR: Activity Predictions as Accurate as Four-Concentration IC50s for 8558 Novartis Assays. - Eric J. Martin; Valery R. Polyakov; Xiang-Wei Zhu; Li Tian; Prasenjit Mukherjee; Xin Liu (J. Chem. Inf. Model., 2019)

Indexing Ultrafast Shape-Based Descriptors in MongoDB to Identify TLR4 Pathway Agonists. - Valery R. Polyakov; Vadim Alexandrov; Andreas Maderna; Krishna Bajjuri; Xiaofan Li; Sihong Zhou (J. Chem. Inf. Model., 2022)

Building Machine Learning Small Molecule Melting Points and Solubility Models Using CCDC Melting Points Dataset. - Xiang-Wei Zhu; Valery R. Polyakov; Krishna Bajjuri; Huiyong Hu; Andreas Maderna; Clare A. Tovee; Suzanna C. Ward (J. Chem. Inf. Model., 2023)