Drugs Metabolic Stability Pharmaceuticals 
DrugBank
OCTOBER 17, 2024
Data science has emerged as an innovative tool in the biopharmaceutical industry, leveraging the power of machine learning and artificial intelligence to drive innovation and efficiency across the entire drug development lifecycle.
Drug Target Review
SEPTEMBER 20, 2023
“AI will not replace drug discovery scientists, but drug discovery scientists who use AI will replace those who don’t” – comment during EFMC meeting 2018 Progressing a drug molecule from concept to commercialisation typically takes 10-15 years and has high associated costs of up to $2 billion per launched drug, if all failures are factored in.
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Molecular Design
OCTOBER 20, 2024
Previous Next In an earlier post I considered what it might mean to describe drug design as AI-based. In that earlier post I noted that there’s a bit more to drug design than simply generating novel molecular structures and suggesting how the compounds should be synthesized.
Drug Target Review
JUNE 12, 2023
TEAD proteins are crucial for tumour progression and drug resistance, making them an attractive focus for therapeutic interventions. Leveraging AI-guided structure-based drug design, Insilico’s research and development team generated an impressive portfolio of over 6,000 molecules and identified three highly promising hit series.
Practical Cheminformatics
AUGUST 3, 2023
Most papers describing new methods for machine learning (ML) in drug discovery report some sort of benchmark comparing their algorithm and/or molecular representation with the current state of the art. Most pharmaceutical compounds tend to have solubilities somewhere between 1 and 500 µM. We want to design drugs that are safe.
Molecular Design
MAY 11, 2019
While the Ro5 article highlighted molecular size and lipophilicity as pharmaceutical risk factors, the rule itself is actually of limited utility as a drug design tool. Even if they did, they needed to articulate the implications for drug design a lot more clearly than they have done.
Metabolite Tales Blog
MARCH 1, 2023
2 Figure 1 Not only does the carboxylic acid moiety of the infamous drug zomepirac undergo conjugation to an unstable acyl glucuronide, the pyrrole undergoes oxidative metabolism to an epoxide intermediate that can be trapped by glutathione (Figure 2). 2a Figure 2 Also reported are more complex “per-oxidative” oxidations.
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