The presented lecture draws on material published elsewhere relating ‘Ligand Efficiency Indices’ to the representation of Chemico-Biological Space in ‘Efficiency Planes’ and the AtlasCBS concept.
The invited lecture at the ESMED2021 Congress in Vienna gave me the opportunity to present to the Medical-Clinical community the new ideas and developments related to Preclinical-Drug Discovery. I took it as a challenge and took the opportunity to review a little bit of the history of Drug Discovery from the early ‘Chemotherapy” notions of Paul Ehrlich and the concept of ‘SAR Tables’, through the Structure-Based Drug Discovery concepts of the 1980’s to the current ideas of Ligand Efficiency Indices and the broader idea of ‘Alternative Variables in Drug Discovery’. I subtitled the lecture ‘Are SAR Tables Obsolete?’. This gave me the opportunity to ‘present’ the work that I did with Optibrium, LLC during my stay in Cambridge, and the most recent article in Expert Opinion in Drug Discovery published earlier this year, about the vector formulation of Ligand Efficiency Indices (see below). The entire video presentation of the lecture is available from the ESMED2021 website. The images used are available in the attached PDF. These two items can only be used for educational purposes with due credit. Contact me if you are considering using these resources for other purposes.
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.
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.