Fingerprinting CANDO: Increased Accuracy with Structure- and Ligand-Based Shotgun Drug Repurposing
نویسندگان
چکیده
منابع مشابه
Drug Design: Structure- and Ligand-Based Approaches
Structure-based drug design (SBDD) and ligand-based drug design (LBDD) are active areas of research in both the academic and commercial realms. This book provides a current snapshot of the field of computer-aided drug design and associated experimental approaches. Topics covered include x-ray crystallography, nuclear magnetic resonance, fragment-based drug design, free-energy methods, docking a...
متن کاملCANDO and the infinite drug discovery frontier.
The Computational Analysis of Novel Drug Opportunities (CANDO) platform (http://protinfo.org/cando) uses similarity of compound-proteome interaction signatures to infer homology of compound/drug behavior. We constructed interaction signatures for 3733 human ingestible compounds covering 48,278 protein structures mapping to 2030 indications based on basic science methodologies to predict and ana...
متن کاملe-Drug3D: 3D structure collections dedicated to drug repurposing and fragment-based drug design
MOTIVATION In the drug discovery field, new uses for old drugs, selective optimization of side activities and fragment-based drug design (FBDD) have proved to be successful alternatives to high-throughput screening. e-Drug3D is a database of 3D chemical structures of drugs that provides several collections of ready-to-screen SD files of drugs and commercial drug fragments. They are natural inpu...
متن کاملIntegration of Ligand-Based Drug Screening with Structure-Based Drug Screening by Combining Maximum Volume Overlapping Score with Ligand Doscking
Ligand-based and structure-based drug screening methods were integrated for in silico drug development by combining the maximum-volume overlap (MVO) method with a protein-compound docking program. The MVO method is used to select reliable docking poses by calculating volume overlaps between the docking pose in question and the known ligand docking pose, if at least a single protein-ligand compl...
متن کاملPyPLIF: Python-based Protein-Ligand Interaction Fingerprinting
UNLABELLED Structure-based virtual screening (SBVS) methods often rely on docking score. The docking score is an over-simplification of the actual ligand-target binding. Its capability to model and predict the actual binding reality is limited. Recently, interaction fingerprinting (IFP) has come and offered us an alternative way to model reality. IFP provides us an alternate way to examine prot...
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ژورنال
عنوان ژورنال: ACS Omega
سال: 2019
ISSN: 2470-1343,2470-1343
DOI: 10.1021/acsomega.9b02160