DrugBank

OCTOBER 17, 2024

Data Science in Lead Optimization and Drug Design Data science accelerates the lead optimization and drug design process, transforming how molecules are engineered for therapeutic applications. These complex molecules require precise engineering to ensure optimal efficacy and safety.

Drug Development 98

Drug Development Metabolic Stability Clinical Trials Drugs 98

LifeSciVC

APRIL 27, 2023

The premise at the time was that putting computational chemistry in the primary position for new molecule ideation would upend the drug discovery paradigm. set up a “virtual project team,” leverage Schrödinger scientists to lead computational chemistry, and do all the wet work at CROs. It did just that.

Small Molecule 40

Small Molecule Computational Chemistry Engineering Clinical Development 40

Dark Matter Blog

AUGUST 31, 2020

The initial discussions that would lead to the PEARL-seq platform involved scanning the literature for the wings, propellers, and engines that we thought we could use. Finally, if we found an rSM that had biological activity, could we correlate that activity with the ability of the rSM to bind RNA?

RNA 52

RNA Small Molecule Bioinformatics Computational Chemistry 52

Molecular Design

AUGUST 2, 2020

Fragment-based lead discovery (FBLD) actually has origins in both crystallography [ V1992 | A1996 ] and computational chemistry [ M1991 | B1992 | E1994 ]. I should also stress that the modern isothermal calorimeter is an engineering marvel and I'd always want this option for label-free, affinity measurement in any project.

Fragment Screening 40

Fragment Screening Computational Chemistry Engineering Drugs 40