PatchSurfers: Two methods for local molecular property-based binding ligand prediction
نویسندگان
چکیده
منابع مشابه
PatchSurfers: Two methods for local molecular property-based binding ligand prediction.
Protein function prediction is an active area of research in computational biology. Function prediction can help biologists make hypotheses for characterization of genes and help interpret biological assays, and thus is a productive area for collaboration between experimental and computational biologists. Among various function prediction methods, predicting binding ligand molecules for a targe...
متن کاملProtein Binding Ligand Prediction Using Moments-Based Methods
Structural genomics initiatives have started to accumulate protein structures of unknown function in an increasing pace. Conventional sequence-based function prediction methods are not able to provide useful function information to most of such structures. Thus, structure-based approaches have been developed, which predict function of proteins by capturing structural characteristics of function...
متن کاملMolecular mechanics methods for predicting protein-ligand binding.
Ligand binding affinity prediction is one of the most important applications of computational chemistry. However, accurately ranking compounds with respect to their estimated binding affinities to a biomolecular target remains highly challenging. We provide an overview of recent work using molecular mechanics energy functions to address this challenge. We briefly review methods that use molecul...
متن کاملLigand-binding Residue Prediction
In this chapter, we explore means for predicting protein residues that interact with small molecules. We will motivate the problem by describing potential uses for such information and proceed to discuss methods advanced for prediction. We describe our sequence-based approach and contrast it with another current methodwhich relies on predicted protein structure to help identify ligand-binding r...
متن کاملGalaxySite: ligand-binding-site prediction by using molecular docking
Knowledge of ligand-binding sites of proteins provides invaluable information for functional studies, drug design and protein design. Recent progress in ligand-binding-site prediction methods has demonstrated that using information from similar proteins of known structures can improve predictions. The GalaxySite web server, freely accessible at http://galaxy.seoklab.org/site, combines such info...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Methods
سال: 2016
ISSN: 1046-2023
DOI: 10.1016/j.ymeth.2015.09.026