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uibcdf / Study_Group_Pharmacophores

Pharmacophores Study Group
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Yang2010Pharmacophore_j3 #4

Open dprada opened 3 years ago

dprada commented 3 years ago

Yang, Sheng-Yong. "Pharmacophore modeling and applications in drug discovery: challenges and recent advances." Drug discovery today 15, no. 11-12 (2010): 444-450.

Explains the pharmacophore concept and gives a short review of ligand-based, structured-based, and virtual screening models as well as pharmacophore-based de novo design.

[by @Daniel-Ibarrola]

dprada commented 3 years ago

The supplementary material has a list of software and tools for pharmacophore modeling, as well as a list of conformational sampling methods.

dprada commented 3 years ago

There are some references about de novo design with pharmacophores. What's the status of this approach? Would this be another application of OpenPharmacophore (in addition to virtual screening)? Would this be useful to design peptides?

Daniel-Ibarrola commented 3 years ago

I have looked at the supplementary material list of software. However, a lot of them do not exist anymore and others were apparently built for private use or something because I cannot find them on the web.

Also, many papers mention a pharmacophore building software named Catalyst (also in that list) which was made by a company named Accelrys that does not seem to exist anymore.

Nevertheless, I found a few others for the list.

Daniel-Ibarrola commented 3 years ago

Regarding de novo design, it seems that is still a new approach and has not been developed much. But I must do more research because the papers I have read so far only mention it briefly. Perhaps it could be an application of the library in the future.