Fungal pathogen comprises an important group of microorganisms that cause significant economic losses in agriculture around the world. Fungicides are chemical compounds used to kill fungi or fungal spores. OTAVAchemicals offers Fungicides-Like Library - special screening library containing predicted fungicides.

Designed library contains 1,764 compounds. Bayesian statistics and pharmacophore modeling combined with QSAR were used for development of it. The application of the combination of these methods and rescoring functions should allow increasing the number of active compounds identified during screening. 

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Set of known fungicides was used for construction pharmacophore and Bayesian models. The four-poinf pharmacophore model with excluded volumes was developed, optimized, validated and OTAVAchemicals Screening Collection was screened against it. Obtained results were rescored using rescoring functions based on pharmacophore feature weightes and on molecular descriptors (QSAR) and visually analyzed.

Also Bayesian models were constructed for the same known fungicides based on FCFP4, FCFP6, ECFP4 and ECFP6 fingerprints and molecular descriptors such as LogP, molecular weight, number of rotatable bonds, number of hydrogen acceptors and donors, number of rings and molecular polar surface area. OTAVAchemicals Screening Collection was screened against them and top-scored compounds were selected.

The designed library provide an excellent basis for fungicide discovery projects.

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