| Computational evaluation of the reactivity and pharmaceutical potential of an organic amine: A DFT, molecular dynamics simulations and molecular docking approach CS Abraham, S Muthu, JC Prasana, S Armaković, SJ Armaković, ... Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 222, 117188, 2019 | 101 | 2019 |
| Speculative assessment, molecular composition, PDOS, topology exploration (ELF, LOL, RDG), ligand-protein interactions, on 5-bromo-3-nitropyridine-2-carbonitrile K Arulaabaranam, S Muthu, G Mani, ASB Geoffrey Heliyon 7 (5), 2021 | 56 | 2021 |
| Spectroscopic profiling (FT-IR, FT-Raman, NMR and UV-Vis), autoxidation mechanism (H-BDE) and molecular docking investigation of 3-(4-chlorophenyl)-N, N-dimethyl-3-pyridin-2 … CS Abraham, S Muthu, JC Prasana, SJ Armaković, S Armaković, BG AS Computational biology and chemistry 77, 131-145, 2018 | 35 | 2018 |
| Spectroscopic and quantum/classical mechanics based computational studies to compare the ability of Andrographolide and its derivative to inhibit Nitric Oxide Synthase ASB Geoffrey, JC Prasana, S Muthu, CS Abraham, HA David Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2019 | 27 | 2019 |
| Spectroscopic, chemical reactivity, molecular docking investigation and QSAR analyses of (2E)‑1‑(3‑bromo‑2‑thienyl)‑3‑(2, 5‑dimethoxyphenyl) prop‑2‑en‑1‑one P Ramesh, ML Caroline, S Muthu, B Narayana, M Raja, ASB Geoffrey Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 222, 117190, 2019 | 22 | 2019 |
| A program to automate the discovery of drugs for west nile and dengue virus—programmatic screening of over a billion compounds on pubchem, generation of drug leads and … B Geoffrey, A Sanker, R Madaj, MSV Tresanco, M Upadhyay, J Gracia Journal of Biomolecular Structure and Dynamics 40 (10), 4293-4300, 2022 | 17 | 2022 |
| Structure–Activity relationship studies of two dietary flavonoids and their Nitric Oxide Synthase inhibition activity by spectroscopic and quantum/classical computational … AS Ben Geoffrey, JC Prasana, S Muthu, CS Abraham, HA David Journal of Theoretical and Computational Chemistry 18 (06), 1950031, 2019 | 10 | 2019 |
| Molecular docking, spectroscopic studies on 4-[2-(Dipropylamino) ethyl]-1, 3-dihydro-2H-indol-2-one and QSAR study of a group of dopamine agonists by density functional method TK Kuruvilla, S Muthu, JC Prasana, J George, RS Saji, B Geoffrey, ... Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 222, 117185, 2019 | 8 | 2019 |
| Target2DeNovoDrug: a novel programmatic tool for in silico-deep learning based de novo drug design for any target of interest R Madaj, B Geoffrey, A Sanker, PP Valluri Journal of Biomolecular Structure and Dynamics 40 (16), 7511-7516, 2022 | 5 | 2022 |
| Structure-activity relationship of Quercetin and its tumor necrosis factor alpha inhibition activity by computational and machine learning methods ASB Geoffrey, JC Prasana, S Muthu Materials Today: Proceedings 50, 2609-2614, 2022 | 5 | 2022 |
| Speculative assessment, molecular composition K Arulaabaranam, S Muthu, G Mani, ASB Geoffrey PDOS, topology exploration (ELF, LOL, RDG), ligand-protein interactions, on, 0 | 5 | |
| Protein structure prediction using AI and quantum computers B Geoffrey AS bioRxiv, 2021.05. 22.445242, 2021 | 4 | 2021 |
| Automated in Silico identification of drug candidates for coronavirus through a novel programmatic tool and extensive computational (MD, DFT) studies of select drug candidates AS Ben Geoffrey, R Madaj, A Sanker, MSV Tresanco, HA Davidd, G Roy, ... | 4 | 2020 |
| A New In-Silico Approach for PROTAC Design and Quantitative Rationalization of PROTAC mediated Ternary Complex Formation BG AS, NM Kulkarnia, DAR Vetrivela, K Gurrama bioRxiv, 499663, 2022 | 3 | 2022 |
| Compound2Drug–a Machine/deep Learning Tool for Predicting the Bioactivity of PubChem Compounds AS Geoffrey, PPV Ben, RM Akhil Sanker, BM Host Antony Davidd ChemRxiv. Biological and Medical Chemistry. Cambridge: Cambridge Open Engage, 2020 | 3 | 2020 |
| Theoretical and experimental spectroscopic studies of monomeric and dimeric structures of 4-hydroxybenzamide P Ramesh, ML Caroline, S Muthu, M Raja, ASB Geoffrey, S Aayisha, ... Journal of Molecular Structure 1206, 127742, 2020 | 3 | 2020 |
| COVID Crisis and churches moving online–will it hasten the consumerism and commercialization of religion in Protestantism? A Sociological and Theological analysis B Geoffrey OSF, 2020 | 3 | 2020 |
| PROTAC-Design-Evaluator (PRODE): An Advanced Method for In-Silico PROTAC Design BG AS, D Agrawal, NM Kulkarni, R Vetrivel, K Gurram ACS omega 9 (11), 12611-12621, 2024 | 2 | 2024 |
| A New In-Silico Approach for PROTAC Design and Quantitative Rationalization of PROTAC mediated Ternary Complex Formation AS Ben Geoffrey, NM Kulkarni, D Agrawal, R Vetrivel, K Gurram bioRxiv, 2022.07. 11.499663, 2022 | 2 | 2022 |
| Target2DeNovoDrugPropMax : a novel programmatic tool incorporating deep learning and in silico methods for automated de novo drug design for any target of … R Madaj, B Geoffrey, A Sanker, PP Valluri bioRxiv, 2020.12. 11.421768, 2020 | 2 | 2020 |
