University of Dundee

Andrew Lee Hopkins

Ian Gilbert

Jeremy Besnard

Gian Filippo Ruda

Jérémy Besnard

Keren Abecassis

A method for computational drug design using an evolutionary algorithm, comprises evaluating virtual molecules according to vector distance (VD) to at least one achievement objective that defines a desired ideal molecule. In one method the invention comprises defining a set of n achievement objectives (O), where n is at least one; defining a population (P) of at least one molecule; selecting an initial population (P) of at least one molecule (I-I) from the population (P); and evaluating members (I-I) of the initial population (P) against at least one of the n achievement objectives (O), where x is from 1 to n.

Molecules

The invention relates to morpholino-derivatives according to Formula (I) or stereoisomers or pharmaceutically acceptable salts or solvate thereof, wherein R, R, R, R, R, R, R, R, R, m and n are as defined in the specification. The compounds are antagonists, reverse agonists or agonists of G-protein coupled receptors, such as dopamine D4 and 5HT1a. The inventions also relates to pharmaceutical compositions comprising the compounds and methods involving the compounds and compositions. The compounds and compositions of the invention may in particular be used in the treatment of diseases and disorders, such as neurological and neurodegenerative diseases; or as lead compounds for the design and selection of further therapeutic compounds. 

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Andrew Lee Hopkins