Structure-based lead optimization is an open challenge in drug discovery, which is still largely driven by hypotheses and depends on the experience of medicinal chemists. Here we propose a pairwise ...

For several years, the pharmaceutical industry has been suffering from a shortfall of approved new chemical entities. Differences in the physicochemical properties of recent leads and clinical ...

Lead optimization aims at enhancing the most promising compounds to improve effectiveness, diminish toxicity, or increase absorption. Many of the technologies for lead discovery overlap with lead ...

The main challenge in the process of taking a hit to a lead in drug discovery is figuring “what questions to ask and what information will best help focus lead optimization,” said Simon Hirst, Ph.D., ...

Early-stage biologics discovery often focuses on binding affinity, while other developability attributes that affect downstream success are sometimes overlooked. Incorporating early developability ...

This figure illustrates three key applications of AI in antimicrobial drug development: (1) target identification and validation, including novel target discovery, affinity prediction, multi-target ...

Optibrium, a leading developer of software and AI solutions for molecular design today announced the publication of a peer-reviewed study in Journal of Computer-Aided Molecular Design, ‘From UK-2A to ...

A client of Concept Life Sciences had discovered a series of innovative peptides with strong phenotypic potency. However, progress was hindered by a lack of target engagement data, which limited the ...

How do you safely and effectively develop drug leads? Join Dr. Craig Lindsley, Director of the Vanderbilt Center for Neuroscience Drug Discovery as he shares strategies on how to effectively optimize ...