A million crystal structures: The whole is greater than the sum of its parts
The founding in 1965 of what is now called the Cambridge Structural Database (CSD) has
reaped dividends in numerous and diverse areas of chemical research. Each of the million …
reaped dividends in numerous and diverse areas of chemical research. Each of the million …
Emerging landscape of computational modeling in pharmaceutical development
YA Abramov, G Sun, Q Zeng - Journal of Chemical Information …, 2022 - ACS Publications
Computational chemistry applications have become an integral part of the drug discovery
workflow over the past 35 years. However, computational modeling in support of drug …
workflow over the past 35 years. However, computational modeling in support of drug …
Discovery of roblitinib (FGF401) as a reversible-covalent inhibitor of the kinase activity of fibroblast growth factor receptor 4
RA Fairhurst, T Knoepfel, N Buschmann… - Journal of medicinal …, 2020 - ACS Publications
FGF19 signaling through the FGFR4/β-klotho receptor complex has been shown to be a key
driver of growth and survival in a subset of hepatocellular carcinomas, making selective …
driver of growth and survival in a subset of hepatocellular carcinomas, making selective …
Bayesian optimization of catalysts with in-context learning
Large language models (LLMs) are able to do accurate classification with zero or only a few
examples (in-context learning). We show a prompting system that enables regression with …
examples (in-context learning). We show a prompting system that enables regression with …
Mechanism-based development of a low-potential, soluble, and cyclable multielectron anolyte for nonaqueous redox flow batteries
CS Sevov, SL Fisher, LT Thompson… - Journal of the American …, 2016 - ACS Publications
The development of nonaqueous redox flow batteries (NRFBs) has been impeded by a lack
of electroactive compounds (anolytes and catholytes) with the necessary combination of (1) …
of electroactive compounds (anolytes and catholytes) with the necessary combination of (1) …
Synthesis and biopharmaceutical evaluation of imatinib analogues featuring unusual structural motifs
KC Nicolaou, D Vourloumis… - …, 2016 - Wiley Online Library
A convenient synthesis of imatinib, a potent inhibitor of ABL1 kinase and widely prescribed
drug for the treatment of a variety of leukemias, was devised and applied to the construction …
drug for the treatment of a variety of leukemias, was devised and applied to the construction …
Molecular, solid-state and surface structures of the conformational polymorphic forms of ritonavir in relation to their physicochemical properties
C Wang, I Rosbottom, TD Turner, S Laing… - Pharmaceutical …, 2021 - Springer
Purpose Application of multi-scale modelling workflows to characterise polymorphism in
ritonavir with regard to its stability, bioavailability and processing. Methods Molecular …
ritonavir with regard to its stability, bioavailability and processing. Methods Molecular …
[HTML][HTML] COSMO models for the pharmaceutical development of parenteral drug formulations
The aqueous solubility of active pharmaceutical ingredients is one of the most important
features to be considered during the development of parenteral formulations in the …
features to be considered during the development of parenteral formulations in the …
Formation thermodynamics of two-component molecular crystals: Polymorphism, stoichiometry, and impact of enantiomers
GL Perlovich - Crystal Growth & Design, 2020 - ACS Publications
On the basis of literature analysis, we have built a database containing fusion temperatures
of two-component molecular cocrystals and individual compounds (1947 cocrystals/salts). In …
of two-component molecular cocrystals and individual compounds (1947 cocrystals/salts). In …
Boosting the predictive performance with aqueous solubility dataset curation
Intrinsic solubility is a critical property in pharmaceutical industry that impacts in-vivo
bioavailability of small molecule drugs. However, solubility prediction with Artificial …
bioavailability of small molecule drugs. However, solubility prediction with Artificial …