Sunday, 1 April 2018

The maximal quality of molecular interactions

There is a lot more to drug design than maximization of affinity and the key to successful design is actually that drugs form high quality interactions with their targets. Before the epiphany of ligand efficiency, measurement of interaction quality was a very inexact science. Ground-breaking research from the Budapest Enthalpomics Group (BEG) now puts the concept on a firm theoretical footing by unequivocally demonstrating that individual interactions can be localized on the affinity-quality axis in a unique manner that is completely independent of the standard state definition.

The essence of this novel approach is that, in addition to to its contributions to enthalpy and entropy of binding, each molecular interaction will now be awarded points for the artistic elements of the contact between ligand and target. This industry-leading application of Big Data uses the Blofeld-Auric Normalized Zeta Artificial Intelligence (BANZAI) algorithm to score aesthetic aspects of molecular interactions. This revolutionary machine learning application uses variable-depth, convolutional networks to model the covariance structure of the reduced efficiency tensor. Commenting on these seminal and disruptive findings the institute director, Prof. Kígyó Olaj, noted that "the algorithm is particularly accurate for scoring synchronization of vibrational modes and is even able to determine whether or not a hydrogen bond has made deliberate use of the bottom of the pool to assist another hydrogen bond during the binding routine".


Dan Erlanson said...

This is a long-awaited development - I hope they will eventually be able to incorporate FIB too!

Tudor Oprea said...

The magneto-topographical 4-dimensional, relativistic corrected Heisenberg equation helps us calculate the eclipse index. That is, the number of atoms visible on the screen is perfectly related to the shadow and albedo cast upon the other atoms and bonds of the molekül in question. Without proper albedo and shadows, cover of Science is unmöglich!

Peter Kenny said...

PoD, when it comes to shadows and eclipses I am honored to defer to the superior expertise of my favorite Transylvanian. I believe this will lead to FDA approval of thrombin inhibitors that can be injected directly into the carotid artery.