TARGET MOLECULE-LIGAND BINDING MODE PREDICTION COMBINING DEEP LEARNING-BASED INFORMATICS WITH MOLECULAR DOCKING

A computer-implemented method is described. The method includes generating, by a ligand bond graph generator, a first graph based on bond connectivity within a ligand molecule that is specified as input. The method further includes generating, by a ligand-protein graph generator, a second graph base...

Ausführliche Beschreibung

Bibliographische Detailangaben

Hauptverfasser:	Weber, Jeffrey Kurt, Morrone, Joseph Anthony, Cornell, Wendy Dawn
Format:	Patent
Sprache:	eng
Schlagworte:	CALCULATING COMPUTER SYSTEMS BASED ON SPECIFIC COMPUTATIONAL MODELS COMPUTING COUNTING INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTEDFOR SPECIFIC APPLICATION FIELDS PHYSICS
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