منابع مشابه
Fusing similarity rankings in ligand-based virtual screening
Data fusion is the name given to a range of methods for combining multiple sources of evidence. This mini-review summarizes the use of one such class of methods for combining the rankings obtained when similarity searching is used for ligand-based virtual screening. Two main approaches are described: similarity fusion involves combining rankings from single searches based on multiple similarity...
متن کاملScoring ligand similarity in structure-based virtual screening.
Scoring to identify high-affinity compounds remains a challenge in virtual screening. On one hand, protein-ligand scoring focuses on weighting favorable and unfavorable interactions between the two molecules. Ligand-based scoring, on the other hand, focuses on how well the shape and chemistry of each ligand candidate overlay on a three-dimensional reference ligand. Our hypothesis is that a hybr...
متن کاملAdapting Document Similarity Measures for Ligand-Based Virtual Screening.
Quantifying the similarity of molecules is considered one of the major tasks in virtual screening. There are many similarity measures that have been proposed for this purpose, some of which have been derived from document and text retrieving areas as most often these similarity methods give good results in document retrieval and can achieve good results in virtual screening. In this work, we pr...
متن کاملLASSO - ligand activity by surface similarity order: a new tool for ligand based virtual screening
Virtual Ligand Screening (VLS) has become an integral part of the drug discovery process for many pharmaceutical companies. Ligand similarity searches provide a very powerful method of screening large databases of ligands to identify possible hits. If these hits belong to new chemotypes the method is deemed even more successful. eHiTS LASSO uses a new interacting surface point types (ISPT) mole...
متن کاملSimilarity-based virtual screening using 2D fingerprints.
This paper summarizes recent work at the University of Sheffield on virtual screening methods that use 2D fingerprint measures of structural similarity. A detailed comparison of a large number of similarity coefficients demonstrates that the well-known Tanimoto coefficient remains the method of choice for the computation of fingerprint-based similarity, despite possessing some inherent biases r...
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ژورنال
عنوان ژورنال: Computational and Structural Biotechnology Journal
سال: 2013
ISSN: 2001-0370
DOI: 10.5936/csbj.201302002