We use machine {learning|studying|understanding|finding out|mastering} to predict shape persistence and cavity size in porous organic cages. The majority of hypothetical organic cages {suffer|endure} from a lack of shape persistence and {as a result|consequently|because of this} lack intrinsic porosity, rendering them unsuitable {for many|for a lot of} applications. {We have|We’ve|We’ve got} {created|produced|developed|designed|made} the {largest|biggest} computational database {of these|of those} molecules to date, numbering 63,472 cages, formed {through|via|by means of|by way of} a {range of|selection of|array of} reaction chemistries and inmultiple topologies. We study our database and {identify|determine|recognize} {features|attributes|functions|characteristics|capabilities|options} which {lead to|result in|bring about|cause} the formation of shape persistent cages. We {find|discover|locate|uncover|come across|obtain} that the imine condensation of trialdehydes and diamines {in a|inside a|within a} [4+6] reaction {is the|will be the|may be the|would be the|could be the|is definitely the} {most likely|probably} to {result|outcome} in shape persistent cages, whereas thiol reactions are {most likely|probably} {to give|to provide|to offer} collapsed cages. {Using|Utilizing|Making use of|Employing|Working with|Applying} this database, we {develop|create} machine {learning|studying|understanding|finding out|mastering} models capable of predicting shape persistence with an accuracy of {up to|as much as} 93%, {reducing|decreasing|lowering|minimizing} the time taken to predict this {property|home|house} to milliseconds, and removing the {need|require|want|need to have|will need|have to have} for specialist {software|software program|computer software|application}. {In addition|Additionally|Furthermore|Moreover|Also}, we {develop|create} machine {learning|studying|understanding|finding out|mastering} models for two other {key|important|crucial|essential} properties {of these|of those} molecules, cavity size and symmetry. We {provide|offer|supply|give|present|deliver} open-source implementations of our models, {together|with each other|collectively} {with the|using the|with all the|together with the} accompanyingdata sets, and {an online|an internet|a web-based|a web based} tool {giving|providing} {users|customers} access to our models to {easily|effortlessly|very easily|simply|quickly|conveniently} {obtain|acquire|get|receive} predictions {for a|to get a|for any} hypothetical cage {prior to|before} a synthesis {attempt|try}. BuyOxetane-3-carboxylic acid 857026-04-1 web PMID:34235739
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