Assessing different classification methods for virtual screening

D Plewczynski, SAH Spieser… - Journal of chemical …, 2006 - ACS Publications
… The choice of the method for virtual screening depends on what is known about the target and
… class of virtual screening methods. Seven different methods are applied to a classification

Selected concepts and investigations in compound classification, molecular descriptor analysis, and virtual screening

J Bajorath - Journal of chemical information and computer …, 2001 - ACS Publications
… docking methods, which have been reviewed elsewhere. Fingerprint-based approaches to
virtual screening are a major focal point of this report. Nevertheless, recent advances in other

A study of applications of machine learning based classification methods for virtual screening of lead molecules

R Vyas, S Bapat, E Jain, SS Tambe… - … Screening, 2015 - ingentaconnect.com
… have explored six classification methods in various scenarios to develop good models for
the above stated targets namely COX, LOX, NMDA and DHFR in virtual screening. The three …

Virtual screening methods that complement HTS

FL Stahura, J Bajorath - … chemistry & high throughput screening, 2004 - ingentaconnect.com
methods that have been developed or adapted for molecule classification and virtual screening
(… are complementary to high-throughput screening (HTS). The discussion is limited to VS …

Structure-based virtual screening: from classical to artificial intelligence

EHB Maia, LC Assis, TA De Oliveira… - Frontiers in …, 2020 - frontiersin.org
… they use different algorithms, it is possible to obtain different results from different software
… In the last decade, a new technique of SBVS called consensus virtual screening (CVS) has …

Virtual screening of molecular databases using a support vector machine

RN Jorissen, MK Gilson - Journal of chemical information and …, 2005 - ACS Publications
… for the classification of data into two categories and … virtual screening for molecules with a
desired activity. In contrast to typical applications of the SVM, we emphasize not classification

Docking and scoring in virtual screening for drug discovery: methods and applications

DB Kitchen, H Decornez, JR Furr… - Nature reviews Drug …, 2004 - nature.com
… such as ligand- 4 or structure-based virtual screening 7 techniques are widely used in
many discovery efforts. One key methodology — docking of small molecules to protein binding …

[图书][B] Chemoinformatics approaches to virtual screening

A Varnek, A Tropsha - 2008 - books.google.com
… many structure-based virtual screening approaches. However, … feasible virtual chemical
libraries for virtual screening calls for … as a powerful virtual screening methodology that presents …

Machine learning classification can reduce false positives in structure-based virtual screening

YO Adeshina, EJ Deeds… - Proceedings of the …, 2020 - National Acad Sciences
… , we show that more effective virtual screening is attainable. We expect this insight to enable
improved performance across diverse virtual screening pipelines, thus helping to provide …

Quo vadis, virtual screening? A comprehensive survey of prospective applications

P Ripphausen, B Nisius, L Peltason… - Journal of medicinal …, 2010 - ACS Publications
… using the keyword “virtual screening”. Journals containing “virtual screening” papers were
… From these journals, we extracted a total of 2995 “virtual screening” papers that were then …