Pharmacophore Mapping of Selective Binding Affinity of Estrogen Modulators through Classical and Space Modeling Approaches: Exploration of Bridged-Cyclic Compounds with Diarylethylene Linkage. - Subhendu Mukherjee; Shuchi Nagar; Sanchita Mullick; Arup Mukherjee; Achintya Saha (J. Chem. Inf. Model., 2007)

QSAR of antilipid peroxidative activity of substituted benzodioxoles using chemometric tools. - Indrani Mitra; Kunal Roy; Achintya Saha (J. Comput. Chem., 2009)

Modeling of diarylalkyl-imidazole and diarylalkyl-triazole derivatives as potent aromatase inhibitors for treatment of hormone-dependent cancer. - Shuchi Nagar; Achintya Saha (J. Comput. Chem., 2010)

Pharmacoinformatics study of Piperolactam A from Piper betle root as new lead for non steroidal anti fertility drug development. - Sk. Abdul Amin; Plaban Bhattacharya; Souvik Basak; Shovanlal Gayen; Ashis Nandy; Achintya Saha (Comput. Biol. Chem., 2017)

In silico modelling of azole derivatives with tyrosinase inhibition ability: Application of the models for activity prediction of new compounds. - Biplab De; Indrani Adhikari; Ashis Nandy; Achintya Saha; Binoy Behari Goswami (Comput. Biol. Chem., 2018)

In silico modeling for dual inhibition of acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) enzymes in Alzheimer's disease. - Vinay Kumar; Achintya Saha; Kunal Roy (Comput. Biol. Chem., 2020)

Cheminformatic modelling of β-amyloid aggregation inhibitory activity against Alzheimer's disease. - Vinay Kumar; Probir Kumar Ojha; Achintya Saha; Kunal Roy (Comput. Biol. Medicine, 2020)

Identification of bio-active food compounds as potential SARS-CoV-2 PLpro inhibitors-modulators via negative image-based screening and computational simulations. - Shovonlal Bhowmick; Nora Abdullah AlFaris; Jozaa Zaidan ALTamimi; Zeid A. ALOthman; Pritee Chunarkar Patil; Tahany Saleh Aldayel; Saikh Mohammad Wabaidur; Achintya Saha (Comput. Biol. Medicine, 2022)

Modelling and molecular dynamics simulation of novel anticancer ligand for restructuring mutant P53 into wild type. - Ashik Chhetri; Moloy Roy; Aditi Gangopadhyay; Achintya Saha; Puja Mishra; Amit Kumar Halder; Souvik Basak (Int. J. Comput. Biol. Drug Des., 2022)

Exploring allosteric hits of the NS2B-NS3 protease of DENV2 by structure-guided screening. - Aditi Gangopadhyay; Achintya Saha (Comput. Biol. Chem., 2023)