Ligand Efficiency Indices for Effective Drug Discovery: a unifying vector formulation

An update on the concept of Ligand Efficiency Indices (LEIs) — The early workflow based on ‘Efficiency Indices’ has been recently updated in a recent review published in Expert Opinion in Drug Discovery where a unifying LEIs formulation has been suggested. A review with the title Ligand Efficiency Indices for Effective Drug Discovery: a unifying vector formulation provides further details. The ideas presented have been developing since 2007 and growing from the early definitions of SEI, BEI, to a unifying vector formulation where SEI, BEI are the x and y components (respectively), of a Ligand Efficiency vector named vLEI (bold denotes vector). Details can be found in the recently published paper that can be found also in the ‘AtlasCBS’ and ‘News’ tabs.

Structure of the N‐terminal domain of ClpC1 in complex with the antituberculosis natural product ecumicin reveals unique binding interactions.

Rv0100, a proposed acyl carrier protein in Mycobacterium tuberculosis: expression, purification and crystallization. Corrigendum.

High-Resolution Structure of ClpC1-Rufomycin and Ligand Binding Studies Provide a Framework to Design and Optimize Anti-Tuberculosis Leads

Structures of the Mycobacterium tuberculosis GlpX protein (class II fructose‐1,6‐bisphosphatase): implications for the active oligomeric state, catalytic mechanism and citrate inhibition.

Are SAR tables obsolete?

An editorial in Drug Discovery Today, entitled ‘Are SAR tables obsolete’ was published recently (Dec. 16.2016) on line questioning the utility of that icon of Medicinal Chemistry papers, ‘The SAR table’. The argument is made that currently, with all the knowledge available regarding the physicochemical properties of the compounds discussed in medicinal chemistry papers, it might be better to condense this information in some kind of 2D-diagram.