Literature DB >> 15317449

Combination of a naive Bayes classifier with consensus scoring improves enrichment of high-throughput docking results.

Anthony E Klon1, Meir Glick, John W Davies.   

Abstract

We have previously shown that a machine learning technique can improve the enrichment of high-throughput docking (HTD) results. In the previous cases studied, however, the application of a naive Bayes classifier failed to improve enrichment for instances where HTD alone was unable to generate an acceptable enrichment. We present here a protocol to rescue poor docking results a priori using a combination of rank-by-median consensus scoring and naive Bayesian categorization.

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Year:  2004        PMID: 15317449     DOI: 10.1021/jm049970d

Source DB:  PubMed          Journal:  J Med Chem        ISSN: 0022-2623            Impact factor:   7.446


  14 in total

1.  Surrogate docking: structure-based virtual screening at high throughput speed.

Authors:  Sukjoon Yoon; Andrew Smellie; David Hartsough; Anton Filikov
Journal:  J Comput Aided Mol Des       Date:  2005-11-16       Impact factor: 3.686

Review 2.  Evaluation of machine-learning methods for ligand-based virtual screening.

Authors:  Beining Chen; Robert F Harrison; George Papadatos; Peter Willett; David J Wood; Xiao Qing Lewell; Paulette Greenidge; Nikolaus Stiefl
Journal:  J Comput Aided Mol Des       Date:  2007-01-05       Impact factor: 3.686

3.  Feature-map vectors: a new class of informative descriptors for computational drug discovery.

Authors:  Gregory A Landrum; Julie E Penzotti; Santosh Putta
Journal:  J Comput Aided Mol Des       Date:  2007-01-05       Impact factor: 3.686

Review 4.  Cheminformatics analysis and learning in a data pipelining environment.

Authors:  Moises Hassan; Robert D Brown; Shikha Varma-O'brien; David Rogers
Journal:  Mol Divers       Date:  2006-09-22       Impact factor: 2.943

5.  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning.

Authors:  Joel Ricci-Lopez; Sergio A Aguila; Michael K Gilson; Carlos A Brizuela
Journal:  J Chem Inf Model       Date:  2021-10-15       Impact factor: 4.956

6.  A method to enhance the hit ratio by a combination of structure-based drug screening and ligand-based screening.

Authors:  Katsumi Omagari; Daisuke Mitomo; Satoru Kubota; Haruki Nakamura; Yoshifumi Fukunishi
Journal:  Adv Appl Bioinform Chem       Date:  2008-08-12

7.  Large scale study of multiple-molecule queries.

Authors:  Ramzi J Nasr; S Joshua Swamidass; Pierre F Baldi
Journal:  J Cheminform       Date:  2009-06-04       Impact factor: 5.514

8.  Understanding and classifying metabolite space and metabolite-likeness.

Authors:  Julio E Peironcely; Theo Reijmers; Leon Coulier; Andreas Bender; Thomas Hankemeier
Journal:  PLoS One       Date:  2011-12-14       Impact factor: 3.240

9.  A multi-conformational virtual screening approach based on machine learning targeting PI3Kγ.

Authors:  Jingyu Zhu; Yingmin Jiang; Lei Jia; Lei Xu; Yanfei Cai; Yun Chen; Nannan Zhu; Huazhong Li; Jian Jin
Journal:  Mol Divers       Date:  2021-06-23       Impact factor: 3.364

10.  Development of Machine Learning Models and the Discovery of a New Antiviral Compound against Yellow Fever Virus.

Authors:  Victor O Gawriljuk; Daniel H Foil; Ana C Puhl; Kimberley M Zorn; Thomas R Lane; Olga Riabova; Vadim Makarov; Andre S Godoy; Glaucius Oliva; Sean Ekins
Journal:  J Chem Inf Model       Date:  2021-07-21       Impact factor: 6.162

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