Machine Learning in Drug Design. David Page Dept. of Biostatistics and Medical Informatics and Dept. of Computer Sciences. Michael Waddell Paul Finn Ashwin Srinivasan John Shaughnessy Bart Barlogie. Frank Zhan Stephen Muggleton Arno Spatola Sean McIlwain Brian Kay. Collaborators.
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Dept. of Biostatistics and Medical Informatics and Dept. of Computer Sciences
Knowledge of proteome/genome
Relevant biochemical pathways
Difficult if Membrane-Bound
Imperfect modeling of structure
Structures may change at binding
And even then…
. . .
A Molecule M is active against Pseudomonas Aeruginosa
if it has a conformation B such that:
M has a hydrophobic group C,
M has a hydrogen acceptor D,
the distance between C and D in conformation B is 11.7 Angstroms
M has a positively-charged atom E,
the distance between C and E in conformation B is 4 Angstroms
the distance between D and E in conformation B is 9.4 Angstroms
M has a positively-charged atom F,
the distance between C and F in conformation B is 11.1 Angstroms
the distance between D and F in conformation B is 12.6 Angstroms
the distance between E and F in conformation B is 8.7 Angstroms
Tolerance 1.5 Angstroms