EP 1010094 A1 20000621 - COMPOUND SCREENING SYSTEM
Title (en)
COMPOUND SCREENING SYSTEM
Title (de)
GEMISCHTES SICHTUNGSSYSTEM
Title (fr)
SYSTEME DE TAMISAGE DE COMPOSES
Publication
Application
Priority
- AU 9800715 W 19980903
- AU PO892197 A 19970903
- AU PP119297 A 19971231
Abstract (en)
[origin: WO9912118A1] The present application relates to a number of aspects of a compound and/or molecular screening system, including: 1) finding relationships between molecular structure and useful properties of molecules, more particularly using a virtual or mathematical analogue or model of a biological receptor or active site (a "virtual receptor") or other biological activity, such as toxicity; 2) creating a virtual receptor by use of Minimum Message Length or Maximum Entropy method (MEM) principles such as by applying a Bayesian regularised artificial neural network (BRANN); 3) using a virtual receptor to screen a database, the database may be real or virtual, may apply to existing or hypothetical molecules or compounds; 4) use of virtual receptors as fitness functions; 5) a method of mutating structures by modifying a SMILES string representation; 6) an improved molecular multipole moment representation; 7) an improved molecular eigenvalue index as a representation. Other aspects are also disclosed.
IPC 1-7
IPC 8 full level
G16C 20/64 (2019.01); B01J 19/00 (2006.01); G06F 17/50 (2006.01)
CPC (source: EP US)
B01J 19/0046 (2013.01 - EP); G16B 35/00 (2019.01 - EP); G16C 20/60 (2019.01 - EP); G16C 20/64 (2019.01 - EP US); B01J 2219/00601 (2013.01 - EP); B01J 2219/007 (2013.01 - EP); B01J 2219/00702 (2013.01 - EP); B01J 2219/0072 (2013.01 - EP)
Designated contracting state (EPC)
DE FR GB IT
DOCDB simple family (publication)
WO 9912118 A1 19990311; EP 1010094 A1 20000621; EP 1010094 A4 20010307
DOCDB simple family (application)
AU 9800715 W 19980903; EP 98941143 A 19980903