#11thICCS Hitesh Patel presents SAVI - Synthetically accessible virtual inventory
Q: What can I make easily, reliably, safely and cheaply? Make a db of 1 billion mols where you know that this is the case. 1-step rxns. Freely available db.
Building blocks (Sigma) + transforms (LHASA) + cheminformatics engine (Xemistry) = SAVI.
Use some of the transforms used in LHASA (written in CHMTRN/PATRAN) but additional ones also.
Related: Enamine REAL db; CHIPMUNK db (TU Dortmund), ChemPass, ChemAxon Reactor, Proximal Lilly, Pfizer GVL, BI CLAIM
"CHMTRN/PATRAN transforms are smarter than SMARTS" - uses scores - if this, then dec score by 10, if that, then inc score; if the other, then kill the reaction
I think this is from the Corey group. Not sure of the details.
Original run (2016) resulted in 283M unique products from 14 transforms.
Procedure generated 999 novel simple aromatic (SA) rings. (As defined by Peter Ertl)
Next version of SAVI: ~600K building blocks, ~50 transforms covering ~20 chemistries. Example of new one: Suzuki-Miyaura coupling. More than 1 billion possible reactant pairs. One problem is that particular transforms lead to more products.
One of the challenges is how to handle possible mixtures of products. Also everyone stores reactions in different ways - no standardised form (ed: reaction SMILES?)
More and better annotations are coming such as indicating the reacting group. Also to come: Predict reaction conditions with machine learning. Additional reaction steps. "Grow" molecule in a particular direction for binding sites.
Transform rules are manually inspected by synthetic chemists in CADD group. Iterative process.
