Knowledge-based Fragment Binding Prediction
نویسندگان
چکیده
منابع مشابه
Knowledge-based Fragment Binding Prediction
Target-based drug discovery must assess many drug-like compounds for potential activity. Focusing on low-molecular-weight compounds (fragments) can dramatically reduce the chemical search space. However, approaches for determining protein-fragment interactions have limitations. Experimental assays are time-consuming, expensive, and not always applicable. At the same time, computational approach...
متن کاملLigand-binding site prediction of proteins based on known fragment–fragment interactions
MOTIVATION The identification of putative ligand-binding sites on proteins is important for the prediction of protein function. Knowledge-based approaches using structure databases have become interesting, because of the recent increase in structural information. Approaches using binding motif information are particularly effective. However, they can only be applied to well-known ligands that f...
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One of the most important targets in Alzheimer disease is Beta site amyloid precursor protein cleaving enzyme-1 (BACE-1). It is a membrane associated protein and is one of the main enzymes responsible for amyloid β (Aβ) production. Up to now, a considerable number of peptidic and non-peptidic inhibitors of BACE-1 have been developed. Recently, small molecule BACE-1 inhibitors have attracted the...
متن کاملFragment-based Binding Efficiency Indices in Bioactive Molecular Design: A Computational Approach to BACE-1 Inhibitors
One of the most important targets in Alzheimer disease is Beta site amyloid precursor protein cleaving enzyme-1 (BACE-1). It is a membrane associated protein and is one of the main enzymes responsible for amyloid β (Aβ) production. Up to now, a considerable number of peptidic and non-peptidic inhibitors of BACE-1 have been developed. Recently, small molecule BACE-1 inhibitors have attracted the...
متن کاملBioinformatics prediction and experimental validation of VH antibody fragment interacting with Neisseria meningitidis factor H binding protein
Objective(s): We previously conducted an in silico research on the interactions between the ribosome display-selected single chain variable fragment (scFv) and factor H binding protein (fHbp) of Neisseria meningitidis. We found that heavy chain variable (VH) fragment of this scFv had considerable affinity to fHbp. These results led us to evaluate the ability of this sm...
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ژورنال
عنوان ژورنال: PLoS Computational Biology
سال: 2014
ISSN: 1553-7358
DOI: 10.1371/journal.pcbi.1003589