Datasets provided on the exeResearch LLC website ( www.exeResearch.com ) http://www.exeResearch.com
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Coates_CoMFA
oximeTrainingSet_2014
selwood
README.md

README.md

Datasets :: InformationIsPower

Datasets provided on the exeResearch LLC website ( www.exeResearch.com ).

The validation of newly designed methods and protocols relies on the ability to apply them to known datasets. While one or even several datasets cannot account for all instances, knowing how new ideas compare to previous results is a first step. Some of the provided datasets are well known while others are from research conducted at exeResearch LLC.

CoMFA Steroid Benchmark Dataset

This steroid dataset was made famous by the original CoMFA article (J Am Chem Soc, 1988, 110(18), pp5959-5967. DOI:10.1021/ja00226a005). The provided steroid dataset is the corrected version by Eugene A Coats (Perspect Drug Discovery Des, 1998, 12/13/14, pp199-213. DOI:10.1023/A:1017050508855).

Selwood Dataset

The Selwood dataset is well known to those interested in genetic algorithms and QSAR modeling. This is the Selwood dataset used in the Rogers and Hopfinger Genetic Function Approximation (GFA) study (J Chem Inf Comput Sci, 1994, 34(4), pp854-866. DOI:10.1021/ci00020a020); originally curated by Selwood et al. (J Med Chem, 1990, 33(1) pp136-142. DOI:10.1021/jm00163a023).

Oxime Dataset

The oxime dataset contains 17 oximes with percent reactivation values for cyclosarin, sarin, tabun, and VX. The conformation and AM1-bcc atomic charges are provided as a stacked MOL2 file and the conformations and the percent reactivation values are provided in a SDFile. This dataset is from Esposito et al. Chem Res Tox, 2014, 27(1), pp99-110. DOI:10.1021/tx400350b