| 1 |
Ligand-based discovery of coronavirus main protease inhibitors using MACAW molecular embeddings. JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY. 2023 |
| 2 |
Ligand-based design, synthesis, computational insights, and in vitro studies of novel N-(5-Nitrothiazol-2-yl)-carboxamido derivatives as potent inhibitors of SARS-CoV-2 main protease. JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY. 2022 |
| 3 |
De Novo Structure-Based Drug Design Using Deep Learning. JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2022 |
| 4 |
Development of Simple and Accurate in Silico Ligand-Based Models for Predicting ABCG2 Inhibition. FRONTIERS IN CHEMISTRY. 2022 |
| 5 |
Identification of Potent and Selective JAK1 Lead Compounds Through Ligand-Based Drug Design Approaches. FRONTIERS IN PHARMACOLOGY. 2022 |
| 6 |
Identification of novel leads as potent inhibitors of HDAC3 using ligand-based pharmacophore modeling and MD simulation. SCIENTIFIC REPORTS. 2022 |
| 7 |
Deep Learning Applied to Ligand-Based De Novo Drug Design. Methods in molecular biology . 2022 |
| 8 |
Machine intelligence-driven framework for optimized hit selection in virtual screening. JOURNAL OF CHEMINFORMATICS. 2022 |
| 9 |
PyRMD: A New Fully Automated Al-Powered Ligand-Based Virtual Screening Tool. JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2021 |
| 10 |
Advances in De Novo Drug Design: From Conventional to Machine Learning Methods. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES. 2021 |
| 11 |
Combined Structure and Ligand-Based Design of Selective Acetylcholinesterase Inhibitors.JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2021 |
| 12 |
Accelerating De Novo Drug Design against Novel Proteins Using Deep Learning. JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2021 |
| 13 |
High-throughput rational design of the remdesivir binding site in the RdRp of SARS-CoV-2: implications for potential resistance. ISCIENCE. 2021 |
| 14 |
Prediction and characterization of influenza virus polymerase inhibitors through blind docking and ligand based virtual screening. JOURNAL OF MOLECULAR LIQUIDS. 2021 |
| 15 |
Design and synthesis of 3-(4-pyridyl)-5-(4-sulfamido-phenyl)-1,2,4-oxadiazole derivatives as novel GSK-3 beta inhibitors and evaluation of their potential as multifunctional anti-Alzheimer agents. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY. 2021 |
| 16 |
Ligand-based Discovery of Novel Small Molecule Inhibitors of RON Receptor Tyrosine Kinase. MOLECULAR INFORMATICS. 2022 |
| 17 |
A Computer-Aided Drug Design Approach to Predict Marine Drug-Like Leads for SARS-CoV-2 Main Protease Inhibition. MARINE DRUGS. 2020 |
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