DrugBank
OCTOBER 17, 2024
By harnessing the vast amounts of data generated throughout the development pipeline, pharmaceutical companies can accelerate the discovery of novel therapies, optimize clinical trial design, enhance drug safety monitoring, and deliver personalized medicine, ultimately improving patient outcomes and transforming the future of healthcare.
Drug Target Review
SEPTEMBER 20, 2023
Training AI/ML tools to predict results of otherwise complex and time-consuming calculations is gaining traction in pharmaceutical R&D. To really benefit from AI, the pharmaceutical industry must be more open to data sharing. Research and Development in the Pharmaceutical Industry | Congressional Budget Office [Internet].
This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.
Molecular Design
OCTOBER 20, 2024
One way of doing this is to build models for predicting biological activity and other pharmaceutically relevant properties such as aqueous solubility, permeability and metabolic stability. Generally you should also validate your models and this is especially important for models with large numbers of adjustable parameters.
Drug Target Review
JUNE 12, 2023
The system optimised the molecules that were most likely to succeed in terms of potency, metabolic stability, synthetic accessibility, and more. The novel molecules were further ranked based on their ADME and selectivity profiles. He is an adjunct professor of artificial intelligence at the Buck Institute for Research on Aging.
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. The orchids in Blanchisseuse have been particularly good this year and I’ll include some photos of them to break the text up a bit.
Practical Cheminformatics
AUGUST 3, 2023
Most pharmaceutical compounds tend to have solubilities somewhere between 1 and 500 µM. Over the last 40 years, the pharmaceutical industry has developed a wide range of invitro and invivo assays for assessing the safety of drug candidates. This is not the case for the ESOL aqueous solubility dataset in MoleculeNet.
Metabolite Tales Blog
MARCH 1, 2023
2018, 26, 965-972 [link] 4a Pharmaceutics, 2022, 14, 1001 [link] 5 Phys. 2017, 30, 1, 13–37 [link] 2a Drug Metab. 2006 , 34, 145-51 [link] 3 Drug Metab. 1980, 8, 34-38 [link] 4 J. Food Drug Anal. 2000, 2, 195-201 [link] 6 Biochem. 1966 98, 266-277 [link] 7 Metabolites. 2023, 13, 1, 92- [link] 8 J. 2018, 61, 5, 2041–205 [link] 9 ACS Chem.
Expert insights. Personalized for you.
98 
Let's personalize your content