Assessing Different Classification Methods for Virtual Screening

Many metrics are currently used to evaluate the performance of ranking methods in virtual screening (VS), for instance, the area under the receiver operating characteristic curve (ROC), the area under the accumulation curve (AUAC), the average rank o

Feb 9, 2007 - Many metrics are currently used to evaluate the performance of ranking methods in virtual screening (VS), for instance, the area under the receiver operating characteristic curve (ROC), the area under the accumulation curve (AUAC), the

Sep 27, 2008 - Virtual screening of small molecules against a protein target often identifies the correct pose, but the ranking in terms of binding energy remains a difficult problem, resulting in unacceptable numbers of false positives and negatives

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These representations were processed using binary kernel discrimination, similarity searching, substructural analysis, support vector machine, and trend ... data: the first of these is the well-known NCI AIDS file16 while the second of these is a lar

Fingerprint-based similarity searching is widely used for virtual screening ..... Journal of Chemical Information and Modeling 0 (proofing), ...... David Hoksza , Petr Skoda .... Comparison of chemical similarity measures using different numbers of .

Feb 9, 2007 - Overall Glide appears to be a safe general choice for docking, while the choice of the best scoring tool remains to a larger extent system-dependent and should be evaluated on a ...... How To Optimize Shape-Based Virtual Screening: Choo

May 19, 2011 - Reliable and effective virtual high-throughput screening (vHTS) methods are desperately needed to minimize the expenses involved in drug ...

Feb 9, 2007 - ... Jin Zhang , Christian Sköld , Peter Brandt , and Anders Karlén ... Jonathan Alvarsson , Martin Eklund , Ola Engkvist , Ola Spjuth , Lars ...

Feb 20, 2004 - METHODS. We have investigated three distinct ways of combining the structure-activity information implicit in a set of bioactive reference structures: in what follows, we refer to these approaches as single fingerprint, data fusion, an