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Motivation: The binding sites of proteins generally contain smaller regions that provide major contributions to the binding free energy and hence are the prime targets in drug design. Screening ...
Database screening using receptor-based pharmacophores is a computer-aided drug design technique that uses the structure of the target molecule (i.e. protein) to identify novel ligands that may bind ...
on the potential contribution to anti-VEGF therapy. Results: Focal laser photocoagulation targeting microaneurysms remains an effective therapeutic approach to chronic refractory edema, despite the widespread use ...
. To set and minimize energy for compounds selected from the database, The Universal Force Field (UFF) was used , as specifically designed for each ligand. Identification of binding site and grid box ...
ABSTRACT The structural comparison of protein binding sites is increasingly important in drug design; identifying structurally similar sites can be useful for techniques such as drug repurposing ...
depicts the complete series of steps as well as the tools and databases used for the identification of potent drug targets against Moraxella catarrhalis BBH18. Furthermore, the in-silico evaluation ...
Introduction Identification of a suitable ligand-binding site on a drug target is a crucial first step in structure-based computer aided drug discovery [1]. This is not a trivial task if the desired ...
with high performance liquid chromatography (HPLC). For the in silico molecular docking using Schrodinger’s Grid -based ligand docking with energetics software, seven target proteins were retrieved from ...
. 2001 ; Venter et al. 2001 ). PTPs play important and active roles in the modulation of signaling pathways and have emerged as useful drug targets (Espanel et al. 2001 ). For example, PTP‐1B inactivates ...
targets . The analysis of the structural error of all target proteins was performed using ADT (Auto Dock Tool). Grid box parameters and configuration files of the drug target were individually prepared using ...
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