Unbiased De Novo Generation of Organic Molecular Materials - Thomas Cauchy
Molecular Modelling and Drug Discovery10 Mar 2022

Unbiased De Novo Generation of Organic Molecular Materials - Thomas Cauchy

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Abstract: Beyond the active search for new drugs, de novo generation methods are also a great opportunity for the discovery of molecular materials. However, the chemical space of these materials differs from that of bioactive molecules. This conference will present the challenges inherent to this kind of problems. For most molecular materials, new targets must have specific electronic properties. This normally means a very costly evaluation by quantum mechanical calculations. Furthermore this evaluation requires a knowledge of the atomic positions in three dimensions. All these specific constraints have led us to propose our own generation method based on EvoMol, an efficient evolutionary algorithm. Free to travel the whole chemical space, the methods that limit the solutions to realistic molecules will be presented.

Speaker: Thomas Cauchy - https://twitter.com/ThomasCauchyQC

Twitter Prudencio: https://twitter.com/tossouprudencio

Twitter Therence: https://twitter.com/Therence_mtl

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Twitter Valence Discovery: https://twitter.com/valence_ai

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