To the extent that molecular (al)chemistry* has evolved into an applied science the next frontier has become supramolecular chemistry. The recent ‘nods’ to Jean-Marie Lehn (Nobel, 2006) and Frazier Stoddard (Nobel, 2016)** codifies this focus in chemistry going forward. The overarching goal in the study of how molecules interact is to predict and design materials…

Chemical Data Has Problems The state of data access, quality and dissemination in Chemistry is extremely poor – so poor that it is blocking advances in machine learning (ML) and artificial intelligence (AI), and also impeding research and development in traditional methods. The recent surge in AI skepticism is a direct consequence of years of…

Experimental synthetic chemistry is a roughly dismal empirical science where the best practitioner cannot expect to be successful more than 1 in 10 attempts. Where an R&D yield of 30% is considered amazing and a fully developed manufacturing process accepts massive waste in atom economy as expected loss (almost 50 billion a year wasted). Most…

Drug discoverers require high throughput technology in both experimental and computational (virtual) library screening workflows to offset the extreme complexity in designing and testing new drug candidates. For the latter, the technological landscape is dominated by informatics and classical physics (mechanics) modelling using empirical force fields (FF). While force field accuracy has steadily improved over…

  Can Quantum Chemistry Predict, or Just Explain? Within academic research, quantum chemistry has become a well-established tool and its application an increasingly expected standard analysis for organic chemistry publications focused on small molecules. Akin to providing the NMR or IR spectrum, quantum chemical analysis, especially using density functional theory, is now de rigour in…

ConstruQt – a Reliable Molecular Structure Predictor Since August Kekulé’s proposal for the tetrahedral configuration of carbon or his more famous realization that benzene was a cyclic molecule, a snake biting its tale, molecular structure has been the leading consideration for the design of new molecules as drugs or performance materials. For the former, it…

High Throughput Quantum Chemistry for Drug Discovery –  Towards Reaction Screening In the domain of drug discovery, there can be a world of difference between a computer generated hit compound, which is predicted to bind well to a drug target and what can be reliable synthesized at scale, or indeed synthesized at all. This discrepancy…