Two methods for the fast, fragment-based combinatorial molecule assembly were developed. The software COLIBREE® (Combinatorial Library Breeding) generates candidate structures from scratch, based on stochastic optimization [1]. Result structures of a COLIBREE design run are based on a fixed scaffold and variable linkers and side-chains. Linkers representing virtual chemical reactions and side-chain building blocks obtained from pseudo-retrosynthetic dissection of large compound databases are exchanged during optimization. The process of molecule design employs a discrete version of Particle Swarm Optimization (PSO) [2]. Assembled compounds are scored according to their similarity to known reference ligands. Distance to reference molecules i...
Although computer programs for retrosynthetic planning have shown improved and in some cases quite s...
We describe a “multistep reaction driven” evolutionary algorithm approach to de novo molecular desig...
La representació de les molècules per mitjà de descriptors moleculars és la base de moltes de les ei...
Two methods for the fast, fragment-based combinatorial molecule assembly were developed. The softwar...
A focused collection of organic synthesis reactions for computer-based molecule construction is pres...
This project is concerned with de novo molecular design whereby novel molecules are built in silico ...
Combinatorial methods of chemical synthesis allow the creation of molecular libraries having immense...
We present a computational method for the reaction-based de novo design of drug-like molecules. The ...
The synthesis of thousands of candidate compounds in drug discovery and development offers opportuni...
This research paper presents a chemical compiler developed to find optimal configurations of a platf...
During the last decade, there is an increasing interest in applying deep learning in de novo drug de...
This electronic version was submitted by the student author. The certified thesis is available in th...
Tight integration of computer-assisted molecular design with practical realization by medicinal chem...
A strategic analysis of various issues which pertain to the enablement of combinatorial organic synt...
As part of a large medicinal chemistry program, we wish to develop novel selective estrogen receptor...
Although computer programs for retrosynthetic planning have shown improved and in some cases quite s...
We describe a “multistep reaction driven” evolutionary algorithm approach to de novo molecular desig...
La representació de les molècules per mitjà de descriptors moleculars és la base de moltes de les ei...
Two methods for the fast, fragment-based combinatorial molecule assembly were developed. The softwar...
A focused collection of organic synthesis reactions for computer-based molecule construction is pres...
This project is concerned with de novo molecular design whereby novel molecules are built in silico ...
Combinatorial methods of chemical synthesis allow the creation of molecular libraries having immense...
We present a computational method for the reaction-based de novo design of drug-like molecules. The ...
The synthesis of thousands of candidate compounds in drug discovery and development offers opportuni...
This research paper presents a chemical compiler developed to find optimal configurations of a platf...
During the last decade, there is an increasing interest in applying deep learning in de novo drug de...
This electronic version was submitted by the student author. The certified thesis is available in th...
Tight integration of computer-assisted molecular design with practical realization by medicinal chem...
A strategic analysis of various issues which pertain to the enablement of combinatorial organic synt...
As part of a large medicinal chemistry program, we wish to develop novel selective estrogen receptor...
Although computer programs for retrosynthetic planning have shown improved and in some cases quite s...
We describe a “multistep reaction driven” evolutionary algorithm approach to de novo molecular desig...
La representació de les molècules per mitjà de descriptors moleculars és la base de moltes de les ei...