Multi-parameter optimization, the heart of drug {design|style|design and style}, {is still|continues to be} an open challenge. {Thus|Therefore|Hence|As a result}, {improved|enhanced} {methods|techniques|strategies|approaches|procedures|solutions} for automated compounds {design|style|design and style} with {multiple|numerous|several|a number of|many|various} controlled properties are {desired|preferred}. {Here|Right here}, we present a {significant|substantial|considerable|important} extension to our previously described fragment-based reinforcement {learning|studying|understanding|finding out|mastering} {method|technique|approach|strategy|system|process} (DeepFMPO) for the generation of novel molecules with optimal properties. As {before|prior to|just before|ahead of}, the generative {process|procedure|method|approach|course of action} outputs optimized molecules {similar|comparable|equivalent|related} {to the|towards the|for the} input structures, now {with the|using the|with all the|together with the} {improved|enhanced} {feature|function} of replacing {parts|components} {of these|of those} molecules with fragments of {similar|comparable|equivalent|related} 3D-shape and electrostatics. By performing comparisons of 3D-fragments, {we can|we are able to} simulate 3D properties {while|whilst|although|even though|when|though} overcoming the notoriously {difficult|tough|challenging|hard|tricky|complicated} step of accurately describing bioactive conformations. We {developed|created} {a new|a brand new} python package, ESP-Sim, for the comparison of electrostatic {potential|possible|prospective} and molecular shape, {allowing|permitting|enabling} the calculation of state-of-the-art partial charges (e.g., RESP with B3LYP/6-31G**) obtained {using|utilizing|making use of|employing|working with|applying} the quantum chemistry {program|plan|system} Psi4. The new {improved|enhanced} generative (DeepFMPO v3D) {method|technique|approach|strategy|system|process} is demonstrated {with a|having a|using a} scaffold-hopping {exercise|physical exercise|workout|exercising} identifying CDK2 bioisosteres. All code is open-source and freely {available|accessible|obtainable|offered|readily available|out there}. Price of 3-Isopropylpyridin-2(1H)-one BuyFmoc-Arg(Pbf)-OH PMID:23614016
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