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Application Filter: Molecular Docking

Computational drug discovery tools: An insight to the discovery process
Flare™ V11 released: Generative AI tools, constrained Protein-Protein Docking, detached calculations and many more enhanced features
We are excited to announce the latest release of Flare V11, which brings a range of new features and significant enhancements designed to make computational...
Protein-Ligand Docking
Rapidly and easily dock your ligands with a choice of different experiments
Flare™ V10 released: Absolute Free Energy Perturbation Calculations, Protein-Protein Docking and more enhanced features
The new Flare release brings new and enhanced scientific features both for computational and medicinal chemists. These include significantly...
Design, Synthesis, and Cytotoxic Assessment of New Haloperidol Analogues as Potential Anticancer Compounds Targeting Sigma Receptors
MOLECULES | 2024 Zampieri D, Romano M, Fortuna S, Amata E, et al.; Design, Synthesis, and Cytotoxic Assessment of New Haloperidol Analogues as...
Selective ADA2 inhibition for enhancing anti-tumor immune response in glioma: Insights from computational screening of flavonoid compounds
International Journal of Biological Macromolecules | 2023 Shreya Banerjee, Ranabir Majumder, Budhaditya Mukherjee, Mahitosh Mandal,Selective...
A multicentric consortium study demonstrates that dimethylarginine dimethylaminohydrolase 2 is not a dimethylarginine dimethylaminohydrolase
Nature Communications | 2023 Ragavan, V.N., Nair, P.C., Jarzebska, N. et al. A multicentric consortium study demonstrates that dimethylarginine...
Network Analysis Guided Designing of Multi-Targeted Anti-Fungal Agents: Synthesis and Biological Evaluation
Journal of Molecular Structure | 2022 Manmeet Singh, Himanshu Verma, Priyanka Bhandu, Manoj Kumar, et al.; Network Analysis Guided Designing...
The Role of Phorbol Diesters in Mediating Human Placental Aromatase Cytochrome P450 Activity
APPLIED BIOSCIENCES | 2022 Odoemelam, C.S.; Hunter, E.; Eberl, D.; Busi, B.; Ahmad, Z.; White, S.; Wilson, P.B.; The Role of Phorbol Diesters in...
In silico anti-SARS-CoV-2 activities of five-membered heterocycle-substituted benzimidazoles
Journal of Molecular Structure | 2022 Prafullya Kumar Mudi, Rajani Kanta Mahato, Himanshu Verma, Subhra Jyoti Panda, et al.,In silico anti-SARS-CoV-2...
Allosteric Binding of MDMA to the Human Serotonin Transporter (hSERT) via Ensemble Binding Space Analysis with ΔG Calculations, Induced Fit Docking and Monte Carlo Simulations
Molecules | 2022 Islas, Ángel A., and Thomas Scior; Allosteric Binding of MDMA to the Human Serotonin Transporter (hSERT) via Ensemble Binding...