Molecular Design

SEPTEMBER 27, 2023

Drug discovery scientists, especially those with backgrounds in computational chemistry and cheminformatics, don’t always appreciate the importance of controlling exposure and the uncertainty in intracellular concentration always makes for a good stock question for speakers and panels of experts.

Computational Chemistry 96

Computational Chemistry Drugs Laboratories Production 96

Molecular Design

AUGUST 2, 2020

Fragment-based lead discovery (FBLD) actually has origins in both crystallography [ V1992 | A1996 ] and computational chemistry [ M1991 | B1992 | E1994 ]. The problems associated with the arbitrary nature of the concentration unit used to express affinity were first identified in 2009 and further discussed in 2014 and 2019.

Fragment Screening 52

Fragment Screening Computational Chemistry Engineering Drugs 52

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. Chapter 1 – An Unreasonable Idea The year was 2009. It did just that. Barack Obama had just been sworn in as the 44 th president. Unreasonable indeed.

Small Molecule 52

Small Molecule Computational Chemistry Engineering Clinical Development 52