Is VR useful for drug discovery?

I read the article about the VR application in drug discovery. I felt it is very interesting approach because it allows chemists to see molecules directly. https://pubs.acs.org/doi/abs/10.1021/acs.jcim.5b00544 Also there are many tools and services to use same approach. Now chemists can dive in to a protein pocket and look deeply around the site. https://www.rdmag.com/article/2018/07/virtual-reality-could-be-used-drug-discovery-tool SomeContinue reading “Is VR useful for drug discovery?”

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Do we need measure metabolic stability in chiral form?

Recently the importance of rsp3 ratio is increasing because of accessing designed space, improving physchem properties such as solubility etc. However, accessibility of chiral compound is difficult due to synthetic accessibility or lack to chiral separation conditions. As you know, sometime biological activity is quite different between enantiomers. It is as same as ADMET properties.Continue reading “Do we need measure metabolic stability in chiral form?”

Label Free ubiquitin assay system

Here is a new report about ubiquitin pathway system. https://doi.org/10.1016/j.chembiol.2018.06.004 Recently ubiquitin system is becoming attractive drug targets. Known assay systems such as ELISA and SDSPAGE has limitation for through put and FRET is depended on the fluorescent. The author developed and reported new HTS system to overcome the issue. They use MALDI-TOF (rapifleX) withContinue reading “Label Free ubiquitin assay system”

The power of synthetic robot in organic chemistry

Here is amazing paper from Leroy Cronin’s group. https://www.nature.com/articles/s41586-018-0307-8 I read the article in this morning and very excited. I know organic synthesis of course. Conduct the reaction then work up and do purification and analyze product with NMR, IR, MS etc… The approach in the article is very different! You can see image fromContinue reading “The power of synthetic robot in organic chemistry”

AMES classification with WL graph kernel #RDKit

I often feel it difficult for me to implement algorithm from zero-base… I need to more practice. ;-) BTW, recently I can find many articles about application of graph theory for chemoinformatics. I found some interesting articles and they provides useful packages in github! Today, I tried a library named Grakel. You can find originalContinue reading “AMES classification with WL graph kernel #RDKit”