Drug Design Principles

Drug Design Principles — Hit-to-lead, lead optimization, and the rule-of-five for drug-likeness.

The field organises around several methodological axes: how the underlying objects are modelled, how they are measured, how they are connected to the rest of chemistry, and which empirical phenomena drive open questions. The references below anchor the topic in established treatments and current literature.

Foundations and core methods

A primary reference for this area is An Introduction to Medicinal Chemistry (Patrick, 2017), which lays out the core concepts that govern drug design principles. The treatment frames the subject within the broader context of medicinal chemistry and motivates the conceptual vocabulary used throughout this page. The discussion here cites this work as a general anchor rather than for a specific claim, since the exact contribution claim is treated cautiously in line with the Charted sourcing policy.

Current developments

More recent or specialised work appears in Experimental and Computational Approaches to Estimate Solubility and Permeability in Drug Discovery and Development Settings (Lipinski, 1997), which we cite here as a general entry point to that direction; specific quantitative claims about its contribution are not made.

Open questions

Open methodological questions in drug design principles include the transferability of the standard methods to harder regimes, the integration of newer measurement and modelling tools, and the connection to neighbouring subfields of medicinal chemistry. Future revisions of this page will deepen the treatment as more primary literature is curated.