| Molecular simulation and statistical learning methods toward predicting drug–polymer amorphous solid dispersion miscibility, stability, and formulation design DM Walden, Y Bundey, A Jagarapu, V Antontsev, K Chakravarty, ... Molecules 26 (1), 182, 2021 | 48 | 2021 |
| Driving success in personalized medicine through AI-enabled computational modeling K Chakravarty, V Antontsev, Y Bundey, J Varshney Drug Discovery Today 26 (6), 1459-1465, 2021 | 22 | 2021 |
| A hybrid modeling approach for assessing mechanistic models of small molecule partitioning in vivo using a machine learning-integrated modeling platform V Antontsev, A Jagarapu, Y Bundey, H Hou, M Khotimchenko, J Walsh, ... Scientific Reports 11 (1), 11143, 2021 | 19 | 2021 |
| Accelerated repurposing and drug development of pulmonary hypertension therapies for COVID-19 treatment using an AI-integrated biosimulation platform K Chakravarty, VG Antontsev, M Khotimchenko, N Gupta, A Jagarapu, ... Molecules 26 (7), 1912, 2021 | 19 | 2021 |
| Integrating AI/ML models for patient stratification leveraging omics dataset and clinical biomarkers from COVID-19 patients: A promising approach to personalized medicine B Bello, YN Bundey, R Bhave, M Khotimchenko, SW Baran, ... International Journal of Molecular Sciences 24 (7), 6250, 2023 | 5 | 2023 |
| AI/ML-Driven in Silico Identification of Blood-Brain Barrier Permeable Compounds M Khotimchenko, K Chakravarty, C Miller, Y Bundey, R Bhave, S Baran, ... Drug and Alcohol Dependence 260, 110314, 2024 | | 2024 |
| Development of an Accurate AI/ML-Driven COVID-19 Patient Stratification Model Predicting Disease Outcomes from Disproportionate and Scarce Clinical Datasets M Khotimchenko, Y Bundey, R Bhave, H Hou, J Walsh, S Baran, ... ML-Driven COVID-19 Patient Stratification Model Predicting Disease Outcomes …, 2023 | | 2023 |
| Integrated Quantum Mechanical and Machine Learning Methods Enable Scalable and General pKa Prediction for Pharmacokinetic Modeling DM Walden, Y Bundey, NE Brunk, M Khotimchenko, H Hou, ... The FASEB Journal 36, 2022 | | 2022 |
| Hypatia Hou5, Neha Maharao6, Jyotika Varshney¥ 7 K Chakravarty, VG Antontsev, A Jagarapu, Y Bundey | | |
