Optimal assignment methods for ligand-based virtual screening
نویسندگان
چکیده
منابع مشابه
Optimal assignment methods for ligand-based virtual screening
BACKGROUND Ligand-based virtual screening experiments are an important task in the early drug discovery stage. An ambitious aim in each experiment is to disclose active structures based on new scaffolds. To perform these "scaffold-hoppings" for individual problems and targets, a plethora of different similarity methods based on diverse techniques were published in the last years. The optimal as...
متن کاملEvaluation of machine-learning methods for ligand-based virtual screening
Machine-learning methods can be used for virtual screening by analysing the structural characteristics of molecules of known (in)activity, and we here discuss the use of kernel discrimination and naive Bayesian classifier (NBC) methods for this purpose. We report a kernel method that allows the processing of molecules represented by binary, integer and real-valued descriptors, and show that it ...
متن کاملData mining and fusion methods in ligand-based virtual screening
Computational methods in drug discovery have increasingly gained attention of researchers within the last decades, as the tools for facilitating drug discovery process, for it allow rapid screening of huge databases , the ligand-abased virtual screening (LBVS) methods continue to be developed and improved as one of the important tool of drug discovery process ,and it is become one of the most i...
متن کاملCombination of ligand- and structure-based methods in virtual screening.
The combination of ligand- and structure-based molecular modelling methods has become a common approach in virtual screening. This review describes different strategies for integration of ligand- and structure-based methods which can be divided into sequential, parallel or hybrid approaches. Although no thorough performance comparisons between combined approaches are available, examples of succ...
متن کاملMethods for Similarity-based Virtual Screening
Developing new medical drugs is expensive. Among the first steps is a screening process, in which molecules in existing chemical libraries are tested for activity against a given target. This requires a lot of resources and manpower. Therefore it has become common to perform a virtual screening, where computers are used for predicting the activity of very large libraries of molecules, to identi...
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: 2009
ISSN: 1758-2946
DOI: 10.1186/1758-2946-1-14