Functional group based Ligand binding affinity scoring function at atomic environmental level
نویسندگان
چکیده
منابع مشابه
Functional group based Ligand binding affinity scoring function at atomic environmental level
Use of knowledge based scoring function (KBSF) for virtual screening and molecular docking has become an established method for drug discovery. Lack of a precise and reliable free energy function that describes several interactions including water-mediated atomic interaction between amino-acid residues and ligand makes distance based statistical measure as the only alternative. Till now all the...
متن کاملInformation theory based scoring function for predicting protein-ligand binding affinity
The development and validation of a new knowledge based scoring function (SIScoreJE) to predict binding affinity between proteins and ligands is presented. SIScoreJE efficiently predicts the binding energy between a small molecule and its protein receptor. Protein-ligand atomic contact information was derived from a “nonredundant dataset” (NRD) of over 3000 X-ray crystal structures of protein-l...
متن کاملAtomic Convolutional Networks for Predicting Protein-Ligand Binding Affinity
Empirical scoring functions based on either molecular force fields or cheminformatics descriptors are widely used, in conjunction with molecular docking, during the early stages of drug discovery to predict potency and binding affinity of a drug-like molecule to a given target. These models require expert-level knowledge of physical chemistry and biology to be encoded as hand-tuned parameters o...
متن کاملGraphlet signature-based scoring method to estimate protein–ligand binding affinity
Over the years, various computational methodologies have been developed to understand and quantify receptor-ligand interactions. Protein-ligand interactions can also be explained in the form of a network and its properties. The ligand binding at the protein-active site is stabilized by formation of new interactions like hydrogen bond, hydrophobic and ionic. These non-covalent interactions when ...
متن کاملNonlinear Scoring Functions for Similarity-Based Ligand Docking and Binding Affinity Prediction
A common strategy for virtual screening considers a systematic docking of a large library of organic compounds into the target sites in protein receptors with promising leads selected based on favorable intermolecular interactions. Despite a continuous progress in the modeling of protein-ligand interactions for pharmaceutical design, important challenges still remain, thus the development of no...
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: Bioinformation
سال: 2009
ISSN: 0973-8894,0973-2063
DOI: 10.6026/97320630003268