Machine Learning for Drug Discovery Lab
Ajay K. Singh Research Group
CSIR-Indian Institute of Chemical Technology, Hyderabad
59. Mounika Kukudala, Sanjeev Kumar, Ruchi Chauhan, Mandeep Purwa, Abhilash Rana, Ajay Singh* Intermolecular Photo-redox Reaction Between Nitroarenes and Phenylmethylamines Under Continuous Photo-Flow Conditions, Reaction Chemistry and Engineering, 2025, accepted
58. Venkatesh Sarampally, Soumyadeep Poddar, Pragya Trivedi, Abhilash Rana, Ajay K. Singh, Kunta Chandra Shekar, Biswajit Saha, * Avijit Jana,* “NO” Means Yes: Unlocking the Therapeutic Synergy of Nitric Oxide (NO) and Chlorambucil (Cbl) via Photoresponsive Sequential Delivery in a Triple-Negative Breast Cancer 3D Spheroidal Platform with Transcriptomic Insights, Journal Medicinal Chemistry, 2025, https://doi.org/10.1021/acs.jmedchem.5c01995
57. Arun D. Kute, Hanumant B. Kale, Priti Sharma, Srinivasu Kancharlapalli, Gajanan Y. Shinde, Ajay K. Chauhan, Ruchi Singh, Shan Jiang, Jeffrey T. Miller, Radek Zboril, Yifeng Wang, Gawande Manoj B. Iron Single-Atom Catalyzed N-Alkylation of Amines with Alcohols via Solvent-Free Borrowing Hydrogen Strategy, Advance Sciences, 2025, 7915, 1-14.
56. Ruchi Chauhan, Abhilash Rana, Amirreza Mottafegh, Dong Pyo Kim, Ajay K. Singh, Manual to Auto-Optimization Platform of Multistep Apixaban Synthesis; Organic Synthesis and Process Chemistry 2025, 29, 3, 881–888.
55. Bhavya Jaksani, Ruchi Chauhan, Switi Dattatraya Kshirsagar, Abhilash Rana, Ujjwal Pal and Ajay K. Singh, A MOF-derived CuO/TiO2 photocatalyst for methanol production from CO2 reduction in an AI-assisted continuous flow reactor; Chem. Commun., 2024, 60, 14212-14215.
54. Abhilash Rana, Ruchi Chauhan, Amirreza Mottafegh, Dong Pyo Kim, Ajay K. Singh, DigiChemTree enables programmable light-induced carbene generation for on demand chemical synthesis; Chem. Commun. (Nature), 2024, 7, 252.
53. Mandeep Purwa, Gaykwad Chandrakanth, Abhilash Rana, Amirreza Mottafegh, Sanjeev Kumar, Dong-Pyo Kim, Ajay K. Singh,* Auto-Optimized Electro-Flow Reactor Platform for the in-situ Reduction of P(V) Oxide to P(III) and Their Application, Chemistry - An Asian Journal 2024.
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52. Dnyaneshwar Aand, Abhilash Rana, Amirreza Mottafegh, Dong Pyo Kim, Ajay K. Singh.,* Autonomous Closed-loop Photochemical Reaction Optimization for the Synthesis of Various Angiotensin II Receptor Blocker Molecules. Reaction Chemistry and Engineering 2024, DOI: 10.1055/a-2022-2063.
51. Abhilash Rana, Ruchi Chauhan, Ajay K. Singh,* Thermal/photochemical micro-flow probe system for direct C–H bond functionalization of biologically active molecules, Reaction Chemistry and Engineering 2024,9, 1313-1319.
50. Bhushan Mahajan, Dnyaneshwar Aand, Mandeep Purwa, Taufiqueahmed Mujawar, Subhash Ghosh , Srihari Pabbaraja, Ajay K. Singh,* Elements-Continuous-Flow Platform for Coupling Reactions and Anti-viral Daclatasvir API Synthesis, Synthesis 2024, 56(04): 657-667.
49. Sanjeev Kumar, Ajay K. Singh,* Micro-electro-flow catalyzed (μ-EFC) ultra-fast cross-electrophile coupling of activated C(sp3)–O bonds, Green Chem., 2023, 25, 8516-8523.
48. Praveen Kumar Singh, Rakesh Mengji, Sanjeev Kumar, Ajay Kumar Singh, Avijit Jana, Surya Prakash Singh. BODIPY Based Mitochondrial Targeted NIR Responsive Carbon monoxide (CO) Releasing Platform for the OnDemand Release of CO to Treat Cancer, ACS Applied Bio Materials, 2023, 6, 3778–3789
47. Deepak Kumar Jaiswal, Dnyaneshwar Aand, Krishna Rao Puchakayala, Sibaji Nandi, Srihari Pabbaraja, Singh Ajay K.,* Diazomethane Mediated Sealing of Carboxylic Moieties in MOFs: Opening Doors for Increased Hydrophobicity, Applied Surface Science 2023, 620, 156788
46. Ruchi Chauhan, Abhilash Rana, Subhash Ghosh, Srihari Pabbaraja, Ajay K. Singh,* Micro-Total Process System Machine (μ-TPSM) for Rapid Synthesis of antiretroviral Darunavir, Reaction Chemistry Engineering, 2023, 8, 908-916
