PARADOCKS – a framework for molecular docking
نویسندگان
چکیده
منابع مشابه
PARADOCKS – a framework for molecular docking
The prediction of possible binding geometries as well as ranking of putative protein-ligand complexes according their binding affinities is the intention of so called molecular docking approaches. To evaluate complexes against each other, scoring functions are required. In recent years knowledge-based scoring functions have been evolved. They exploit the vast amount of experimentally determined...
متن کاملParaDockS: A Framework for Molecular Docking with Population-Based Metaheuristics
Molecular docking is a simulation technique that aims to predict the binding pose between a ligand and a receptor. The resulting multidimensional continuous optimization problem is practically unsolvable in an exact way. One possible approach is the combination of an optimization algorithm and an objective function that describes the interaction. The software ParaDockS is designed to hold diffe...
متن کاملParaDockS – an open source framework for molecular docking
The generation and evaluation of molecular complexes in order to predict binding modes of protein ligand complexes, is still a challenging task. Many different algorithms and approaches try to solve the molecular docking problem. Within this work we introduce the open source docking platform ParaDockS (Parallel Docking Suite) [1], that allows the convenient incorporation of existing and new app...
متن کاملParaDockS - an open-source framework for molecular docking: implementation of target-class-specific scoring methods
Accurate scoring of protein-ligand interactions in molecular docking and virtual screening is still challenging. Despite great efforts, the performance of existing scoring functions strongly depends on the target structure under investigation. Recent developments in the direction of target-class-specific scoring methods and machine-learningbased classification models reveals a significant impro...
متن کاملjMetalCpp: optimizing molecular docking problems with a C++ metaheuristic framework
MOTIVATION Molecular docking is a method for structure-based drug design and structural molecular biology, which attempts to predict the position and orientation of a small molecule (ligand) in relation to a protein (receptor) to produce a stable complex with a minimum binding energy. One of the most widely used software packages for this purpose is AutoDock, which incorporates three metaheuris...
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: Journal of Cheminformatics
سال: 2011
ISSN: 1758-2946
DOI: 10.1186/1758-2946-3-s1-p35