It's important to note that although chemical space is quite large, most of this space is not easy to synthesize and also is not chemically feasible, stable or

It's important to note that although chemical space is quite large, most of this space is not easy to synthesize and also is not chemically feasible, stable or desirable. Another interesting "small" subset of chemical space is ZINC [0] which is a database of about a billion commercially offered compounds, meaning that manufacturers at a minimum think they can easily make them (and effectively the fulfilment is quite high when random compounds are ordered, e.g. 95% in this paper where they did molecular docking simulations on the entirity of this database to find new melatonin receptor modulators [1]). Concerning exploration of chemical space, one area that might be of interest here is the quite effective smooth(ish) movement through structure-property space using VAEs.[2] [0] https://zinc.docking.org/ https://zinc.docking.org/ [1] "Virtual discovery of melatonin receptor ligands to modulate circadian rhythms" https://www.nature.com/articles/s41586-020-2027-0.pdf https://www.nature.com/articles/s41586-020-2027-0.pdf [2] "Automatic Chemical Design Using a Data-DrivenContinuous Representation of Molecules", https://arxiv.org/pdf/1610.02415.pdf https://arxiv.org/pdf/1610.02415.pdf