Consensus Scoring Criteria for Improving Enrichment in Virtual Screening
نویسندگان
چکیده
منابع مشابه
Consensus Scoring Criteria for Improving Enrichment in Virtual Screening
MOTIVATION Virtual screening of molecular compound libraries is a potentially powerful and inexpensive method for the discovery of novel lead compounds for drug development. The major weakness of virtual screening-the inability to consistently identify true positives (leads)-is likely due to our incomplete understanding of the chemistry involved in ligand binding and the subsequently imprecise ...
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Virtual screening (VS) has become an integral part of fragment-based drug discovery (FBDD). In this study we have evaluated the applicability of ligand-based virtual screening (LBVS) methods for identifying small fragment-like biologically active molecules using different similarity descriptors and different consensus scoring approaches. For this purpose we have evaluated the performance of 14 ...
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It has been reported recently that consensus scoring, which combines multiple scoring functions in binding affinity estimation, leads to higher hit-rates in virtual library screening studies. This method seems quite independent to the target receptor, the docking program, or even the scoring functions under investigation. Here we present an idealized computer experiment to explore how consensus...
متن کاملApplication of Consensus Scoring and Principal Component Analysis for Virtual Screening against β-Secretase (BACE-1)
BACKGROUND In order to identify novel chemical classes of β-secretase (BACE-1) inhibitors, an alternative scoring protocol, Principal Component Analysis (PCA), was proposed to summarize most of the information from the original scoring functions and re-rank the results from the virtual screening against BACE-1. METHOD Given a training set (50 BACE-1 inhibitors and 9950 inactive diverse compou...
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...
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ژورنال
عنوان ژورنال: Journal of Chemical Information and Modeling
سال: 2005
ISSN: 1549-9596,1549-960X
DOI: 10.1021/ci050034w