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Journal of Computer-Aided Molecular Design|July 15, 2025
Mechanistic insights into PROTAC-mediated degradation through an integrated framework of molecular dynamics, free energy landscapes, and quantum mechanics: A case study on kinase degradersAshis Nandy, Kiran Boppana, Samiron PhukanMolecular Diversity|June 11, 2025
Advancing the development of deep learning and machine learning models for oral drugs through diverse descriptor classes: a focus on pharmacokinetic parameters (Vdss and PPB)Rakesh Bantu, Samiron Phukan, Simon HaydarExpert Opinion on Therapeutic Targets|October 15, 2008
GSK3beta: a master switch and a promising targetAkanksha Kannoji, Samiron Phukan, V Sudher Babu, et al.Journal of Chemical Information and Modeling|June 22, 2007
Pose prediction accuracy in docking studies and enrichment of actives in the active site of GSK-3betaPravin Kumar Gadakar, Samiron Phukan, Prasanna Dattatreya, et al.Chemical Biology & Drug Design|January 29, 2008
Analysis of crystal structures of LXRbeta in relation to plasticity of the ligand-binding domain upon ligand bindingNagulapalli Malini, Hariharan Rajesh, Pooja Berwal, et al.Journal of Biomolecular Structure & Dynamics|January 26, 2021
Molecular dynamics of hERG channel: insights into understanding the binding of small molecules for detuning cardiotoxicityShruti Koulgi, Vinod Jani, Vinay Nair, et al.ACS Omega|June 16, 2025
Discovery of Palazestrant (OP-1250), a Potent and Orally Bioavailable Complete Estrogen Receptor Antagonist (CERAN) and Selective Estrogen Receptor Degrader (SERD)Raymond A Ng, Susanna Barratt, Alison Parisian, et al.European Journal of Pharmacology|May 31, 2022
Discovery and pre-clinical characterization of a selective PI3Kδ inhibitor, LL-00071210 in rheumatoid arthritisVijay Kanoje, Dilip Pandey, Akshaya Wagh, et al.Journal of Medicinal Chemistry|December 10, 2020
Discovery of a Potent and Selective PI3Kδ Inhibitor (S)-2,4-Diamino-6-((1-(7-fluoro-1-(4-fluorophenyl)-4-oxo-3-phenyl-4H-quinolizin-2-yl)ethyl)amino)pyrimidine-5-carbonitrile with Improved Pharmacokinetic Profile and Superior Efficacy in Hematological Cancer ModelsManojkumar R Shukla, Sukanya Patra, Mahip Verma, et al.Journal of Medicinal Chemistry|November 29, 2021
Discovery of a Novel Potent and Selective Calcium Release-Activated Calcium Channel Inhibitor: 2,6-Difluoro-N-(2'-methyl-3'-(4-methyl-5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)-[1,1'-biphenyl]-4-yl)benzamide. Structure-Activity Relationship and Preclinical CharacterizationNilesh Raghunath Khedkar, Nageswara Rao Irlapatti, Disha Dadke, et al.Pageof 2