### Abstract

Original language | English |
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Patent number | PCT/GB2010/051940 |

IPC | G06F 19/00 |

Publication status | Published - 26 May 2011 |

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### Cite this

*PCT/GB2010/051940*).

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*Design of molecules*, Patent No. PCT/GB2010/051940, IPC No. G06F 19/00.

**Design of molecules.** / Hopkins, Andrew (Inventor); Besnard, Jeremy (Inventor).

Research output: Patent

TY - PAT

T1 - Design of molecules

AU - Hopkins, Andrew

AU - Besnard, Jeremy

N1 - Pub. No. WO/2011061548

PY - 2011/5/26

Y1 - 2011/5/26

N2 - 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 (OA1-n), where n is at least one; defining a population (PG=0) of at least one molecule; selecting an initial population (Pparent) of at least one molecule (I1-In) from the population (PG=0); and evaluating members (I1-In) of the initial population (Pparent) against at least one of the n achievement objectives (OA1-x), where x is from 1 to n.

AB - 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 (OA1-n), where n is at least one; defining a population (PG=0) of at least one molecule; selecting an initial population (Pparent) of at least one molecule (I1-In) from the population (PG=0); and evaluating members (I1-In) of the initial population (Pparent) against at least one of the n achievement objectives (OA1-x), where x is from 1 to n.

M3 - Patent

M1 - PCT/GB2010/051940

ER -