Publications by authors named "Ananthasri Sailapathi"
Our present work studies the structure-based pharmacophore modeling and designing inhibitor against Gal3 receptor through molecular dynamics (MD) simulations extensively. Pharmacophore models play a key role in computer-aided drug discovery like in the case of virtual screening of chemical databases, drug design and lead optimization. Structure-based methods for developing pharmacophore models are important, and there have been a number of studies combining such methods with the use of MD simulations to model protein's flexibility.
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- The Protein Data Bank (PDB) has nearly doubled its crystal structure availability over the last decade, enhancing options for docking studies in drug discovery.
- Ligand docking-based virtual screening is crucial for identifying new drug candidates by analyzing structures in a database.
- Our research found that lower resolution structures sometimes performed better in docking studies than those with higher resolution, challenging the assumption that better resolution guarantees better outcomes.