Arijit Roy

发表

Human hydroxymethylbilane synthase: Molecular dynamics of the pyrrole chain elongation identifies step-specific residues that cause AIP

Gopalakrishnan Bulusu, R. Desnick, M. New, 2018, Proceedings of the National Academy of Sciences.

Network analysis of hydroxymethylbilane synthase dynamics.

Gopalakrishnan Bulusu, Navneet Bung, Arijit Roy, 2020, Journal of molecular graphics & modelling.

De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence

Sowmya Ramaswamy Krishnan, Gopalakrishnan Bulusu, Navneet Bung, 2020 .

Computational modeling of the catalytic mechanism of hydroxymethylbilane synthase.

Gopalakrishnan Bulusu, U. D. Priyakumar, Navneet Bung, 2019, Physical chemistry chemical physics : PCCP.

An In Silico Explainable Multiparameter Optimization Approach for De Novo Drug Design against Proteins from the Central Nervous System

Sowmya Ramaswamy Krishnan, Navneet Bung, Arijit Roy, 2022, J. Chem. Inf. Model..

Network-Based Analysis of Fatal Comorbidities of COVID-19 and Potential Therapeutics

Gopalakrishnan Bulusu, Arijit Roy, Dibyajyoti Das, 2020, IEEE/ACM Transactions on Computational Biology and Bioinformatics.

An explainable multi-parameter optimization approach for de novo drug design against proteins from central nervous system

Sowmya Ramaswamy Krishnan, Navneet Bung, Arijit Roy, 2022 .

Sonochemical synthesis and biological evaluation of isoquinolin-1(2H)-one/isoindolin-1-one derivatives: Discovery of a positive ago-allosteric modulator (PAAM) of 5HT2CR.

Gopalakrishnan Bulusu, M. Pal, P. Yadav, 2022, Bioorganic chemistry.

TPP riboswitch aptamer: Role of Mg2+ ions, ligand unbinding, and allostery.

Gopalakrishnan Bulusu, Navneet Bung, Arijit Roy, 2019, Journal of molecular graphics & modelling.

Amentoflavone and methyl hesperidin, novel lead molecules targeting epitranscriptomic modulator in acute myeloid leukemia: in silico drug screening and molecular dynamics simulation approach

Arijit Roy, A. Roychowdhury, D. Hazra, 2022, Journal of Molecular Modeling.

Identification of potential natural compound inhibitors and drug like molecules against human METTL3 by docking and molecular dynamics simulation

Arijit Roy, A. Roychowdhury, D. Hazra, 2022, bioRxiv.

Elucidation of an essential function of the unique charged domain of Plasmodium topoisomerase III.

Gopalakrishnan Bulusu, Navneet Bung, Arijit Roy, 2020, The Biochemical journal.

De Novo Structure-Based Drug Design Using Deep Learning

Sowmya Ramaswamy Krishnan, Gopalakrishnan Bulusu, Rajgopal Srinivasan, 2021, J. Chem. Inf. Model..

Elucidation of DNA Repair Function of PfBlm and Potentiation of Artemisinin Action by a Small-Molecule Inhibitor of RecQ Helicase

Gopalakrishnan Bulusu, Arijit Roy, Siladitya Padhi, 2020, mSphere.

Gex2SGen: Designing Drug-like Molecules from Desired Gene Expression Signatures

R. Srinivasan, Arijit Roy, Dibyajyoti Das, 2023, J. Chem. Inf. Model..

Computational predictions of host-pathogen interactions using domain and sequence signature

Dibyajyoti Das, Sowmya Ramaswamy Krishnan, Gopalakrishnan Bulusu, 2019, 2019 IEEE International Conference on Bioinformatics and Biomedicine (BIBM).

Using Domain-Knowledge to Assist Lead Discovery in Early-Stage Drug Design

A. Srinivasan, L. Vig, T. Dash, 2021, bioRxiv.

De novo design of new chemical entities for SARS-CoV-2 using artificial intelligence

Sowmya Ramaswamy Krishnan, Gopalakrishnan Bulusu, Navneet Bung, 2021, Future medicinal chemistry.

An interpretable machine learning model for selectivity of small molecules against homologous protein family.

Sowmya Ramaswamy Krishnan, Navneet Bung, Arijit Roy, 2022, Future medicinal chemistry.

Accelerating De Novo Drug Design against Novel Proteins Using Deep Learning

Sowmya Ramaswamy Krishnan, Gopalakrishnan Bulusu, Arijit Roy, 2021, J. Chem. Inf. Model..

A network-based approach reveals novel invasion and Maurer's clefts-related proteins in Plasmodium falciparum.

Sowmya Ramaswamy Krishnan, Gopalakrishnan Bulusu, Arijit Roy, 2019, Molecular omics.

R-SIM: A Database of Binding Affinities for RNA-small Molecule Interactions.

M. Michael Gromiha, Arijit Roy, Sowmya Ramaswamy Krishnan, 2022, Journal of molecular biology.

Plasmodium Topoisomerase VIB and Spo11 Constitute Functional Type IIB Topoisomerase in Malaria Parasite: Its Possible Role in Mitochondrial DNA Segregation

Arijit Roy, Siladitya Padhi, M. Bhattacharyya, 2023, Microbiology spectrum.

Human aminolevulinate synthase structure reveals a eukaryotic-specific autoinhibitory loop regulating substrate binding and product release

G. A. Bezerra, Gopalakrishnan Bulusu, R. Desnick, 2020, Nature Communications.

De novo design of small molecules against drug targets of central nervous system using multi-property optimization

Sowmya Ramaswamy Krishnan, Navneet Bung, Arijit Roy, 2020 .