Evaluation of natural compounds as folate biosynthesis inhibitors in Mycobacterium leprae using docking, ADMET analysis, and molecular dynamics simulation

Screening of 1,400 #NaturalCompounds identified three potential FolP inhibitors targeting folate biosynthesis in #Mycobacteriumleprae exhibiting strong docking scores, favorable #ADMET profile, & stable binding in MD simulations.
#OpenChemistry #OpenAccess: doi.org/10.1515/chem...

Inductive Bio Triumphs in Major ADMET Prediction Contest, Innovating Drug Discovery AI Inductive Bio has emerged victorious in the OpenADMET-ExpansionRx challenge, showcasing advanced AI technology for drug discovery. This win represents a significant step in enhancing real-world drug development practices.

Inductive Bio Triumphs in Major ADMET Prediction Contest, Innovating Drug Discovery AI #USA #New_York #AI_Technology #Inductive_Bio #ADMET

🧬 New QSPKR study powered by alvaDesc

Pore & Roy (2025) developed ML models to predict tissue-to-plasma partition coefficients (Kp) across 11 human tissues.

🔗 Paper: doi.org/10.1016/j.ai...
🔗 Learn more about alvaDesc: alvascience.com/alvadesc/

#alvaDesc #QSPKR #ADMET #Drug #chemsky

We're Hiring | Inductive Bio Inductive Bio is accelerating small molecule drug discovery with cutting-edge AI and proprietary data. Join our fast-growing team backed by top investors like a16z and Lux.

Opportunity for computational chemist at Inductive Bio (USA: New York City, San Francisco, or Boston) #CompChem #cheminformatics #ADMET #ChemJobs #chemsky 🧪
www.inductive.bio/careers?ashb...

Predict Molecular Properties from SMILES | Expert Systems Predict molecular properties (ADMET, permeability, kinase binding, etc.) from SMILES strings or CSV files.

Finally, he gave an overview of the tools that they are developing for small molecules regarding e.g. the prediction of potency and #ADMET properties. (5/5) predict.expertsystems.app

This in silico study identifies three natural compounds with strong FolP #proteinbinding and favorable #ADMET profiles as potential #MycobacteriumLeprae inhibitors, offering a promising strategy for advanced #leprosy treatment.

#OpenAccess in Open Chemistry: doi.org/10.1515/chem...

How AI Makes Finding Safe Medicines Faster - The Data Lab Discover how AI is transforming drug discovery in this guest blog by Dr. Angelo Pugliese of BioAscent.

I wrote a blog for TheDataLab - Innovation Centre about how hashtag #AI is offering faster, more accurate predictions of a #drug's safety.

#compchem @bioascent.bsky.social
#ml #drugdiscovery #drugdesign #ADMET

thedatalab.com/guest-blog/h...

OpenADMET Jobs Seeking talented scientists for the OpenADMET Consortium

We are #hiring! Seeking software engineers with experience in #AI and #ADMET. Application details are on our website. openadmet.org/jobs/

We are starting our social media presence! Follow #OpenADMET for updates on our fast growing organization. Proud to be a supported project of @omsf.io! #ADMET #OpenScience #OMSF

OpenADMET Jobs Seeking talented scientists for the OpenADMET Consortium

Two opportunities at OpenADMET organization (remote) #ADME #ADMET #DMPK #ML #AI #cheminformatics #DataScience #chemsky 🧪
openadmet.org/jobs/