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Deep learning tools for advancing drug discovery and development

3 Biotech, 2022-05, Vol.12 (5), p.110-110, Article 110

2022

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Urea-thiazole/benzothiazole hybrids with a triazole linker: synthesis, antimicrobial potential, pharmacokinetic profile and in silico mechanistic studies

Molecular diversity, 2022-10, Vol.26 (5), p.2375-2391

2022

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Integrated use of ligand and structure-based virtual screening, molecular dynamics, free energy calculation and ADME prediction for the identification of potential PTP1B inhibitors

Molecular diversity, 2024-04, Vol.28 (2), p.649-669

2024

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Structure-based virtual screening and molecular dynamics simulation for the identification of sphingosine kinase-2 inhibitors as potential analgesics

Journal of biomolecular structure & dynamics, 2022-01, Vol.40 (23), p.12472-12490

2022

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Structural modification aimed for improving solubility of lead compounds in early phase drug discovery

Bioorganic & medicinal chemistry, 2022-02, Vol.56, p.116614-116614, Article 116614

2022

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N‐glycosylation induced changes in tau protein dynamics reveal its role in tau misfolding and aggregation: A microsecond long molecular dynamics study

Proteins, structure, function, and bioinformatics, 2023-02, Vol.91 (2), p.147-160

2023

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Allosteric Binding Sites of Aβ Peptides on the Acetylcholine Synthesizing Enzyme ChAT as Deduced by In Silico Molecular Modeling

International journal of molecular sciences, 2022-05, Vol.23 (11), p.6073

2022

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Design, synthesis, biological evaluations and in silico studies of N-substituted 2,4-thiazolidinedione derivatives as potential a-glucosidase inhibitors

Journal of biomolecular structure & dynamics, 2023-12, p.1-18

2023

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Structure-based virtual screening for identification of potential non-steroidal LXR modulators against neurodegenerative conditions

The Journal of steroid biochemistry and molecular biology, 2022-10, Vol.223, p.106150-106150, Article 106150

2022

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In silico modelling, identification of crucial molecular fingerprints, and prediction of new possible substrates of human organic cationic transporters 1 and 2

New journal of chemistry, 2020-03, Vol.44 (10), p.4129-4143

2020

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Artificial intelligence assisted identification of potential tau aggregation inhibitors: ligand- and structure-based virtual screening, in silico ADME, and molecular dynamics study

Molecular diversity, 2023-04

2023

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Identification of structural fingerprints for in vivo toxicity by using Monte Carlo based QSTR modeling of nitroaromatics

Toxicology mechanisms and methods, 2020-05, Vol.30 (4), p.257-265

2020

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Mechanistic Insight into the Inhibition of Choline Acetyltransferase by Proton Pump Inhibitors

ACS chemical neuroscience, 2023-02, Vol.14 (4), p.749-765

2023

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Catalyzing a Cure: Discovery and development of LRRK2 inhibitors for the treatment of Parkinson’s disease

Bioorganic chemistry, 2024-02, Vol.143, p.106972-106972, Article 106972

2024

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Laminin mimetic angiogenic and collagen peptide hydrogel for enhance dermal wound healing

Biomaterials Advances, 2024-04, Vol.158, p.213761-213761, Article 213761

2024

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Synthesis, single crystal X-ray, DFT, spectroscopic, molecular docking studies and in vitro biological evaluation of compound N-benzyl-4-(4-chlorophenyl)-2-oxobutanamide

Journal of molecular structure, 2023-03, Vol.1276, p.134782, Article 134782

2023

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Design, synthesis, biological evaluation and molecular dynamics of some novel 3-phenylpyrazolo[1,5- a ]pyrimidine-2,7(1 H ,4 H )-dione based compounds as anti-tubercular agents

Journal of biomolecular structure & dynamics, 2023-09, p.1-19

2023

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Synthesis and biological evaluation of Halogen-Substituted novel α-Ketoamides as potential protein aggregation modulators in Alzheimer’s disease

Bioorganic chemistry, 2024-06, Vol.147, p.107373-107373, Article 107373

2024

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Community Benchmarking Exercises for Docking and Scoring

Computational Drug Discovery, 2024, p.471-494

2024

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Polyphenol: Development of Polyphenol-Inspired Derivatives Targeting Pathological Factors of AD

Natural Product-based Synthetic Drug Molecules in Alzheimer's Disease, p.245-266

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Deep learning tools for advancing drug discovery and development

Urea-thiazole/benzothiazole hybrids with a triazole linker: synthesis, antimicrobial potential, pharmacokinetic profile and in silico mechanistic studies

Integrated use of ligand and structure-based virtual screening, molecular dynamics, free energy calculation and ADME prediction for the identification of potential PTP1B inhibitors

Structure-based virtual screening and molecular dynamics simulation for the identification of sphingosine kinase-2 inhibitors as potential analgesics

Structural modification aimed for improving solubility of lead compounds in early phase drug discovery

N‐glycosylation induced changes in tau protein dynamics reveal its role in tau misfolding and aggregation: A microsecond long molecular dynamics study

Allosteric Binding Sites of Aβ Peptides on the Acetylcholine Synthesizing Enzyme ChAT as Deduced by In Silico Molecular Modeling

Design, synthesis, biological evaluations and in silico studies of N-substituted 2,4-thiazolidinedione derivatives as potential a-glucosidase inhibitors

Structure-based virtual screening for identification of potential non-steroidal LXR modulators against neurodegenerative conditions

In silico modelling, identification of crucial molecular fingerprints, and prediction of new possible substrates of human organic cationic transporters 1 and 2

Artificial intelligence assisted identification of potential tau aggregation inhibitors: ligand- and structure-based virtual screening, in silico ADME, and molecular dynamics study

Identification of structural fingerprints for in vivo toxicity by using Monte Carlo based QSTR modeling of nitroaromatics

Mechanistic Insight into the Inhibition of Choline Acetyltransferase by Proton Pump Inhibitors

Catalyzing a Cure: Discovery and development of LRRK2 inhibitors for the treatment of Parkinson’s disease

Laminin mimetic angiogenic and collagen peptide hydrogel for enhance dermal wound healing

Synthesis, single crystal X-ray, DFT, spectroscopic, molecular docking studies and in vitro biological evaluation of compound N-benzyl-4-(4-chlorophenyl)-2-oxobutanamide

Design, synthesis, biological evaluation and molecular dynamics of some novel 3-phenylpyrazolo[1,5- a ]pyrimidine-2,7(1 H ,4 H )-dione based compounds as anti-tubercular agents

Synthesis and biological evaluation of Halogen-Substituted novel α-Ketoamides as potential protein aggregation modulators in Alzheimer’s disease

Community Benchmarking Exercises for Docking and Scoring

Polyphenol: Development of Polyphenol-Inspired Derivatives Targeting Pathological Factors of AD

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