By Oprea T.I.
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Additional info for Chemoinformatics in Drug Discovery
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Peter Gund and Todd Wipke implemented the ﬁrst in silico screening methodology with a program to screen a molecular database for pharmacophoric patterns in 1974 [24, 25]. Leslie Humber of Ayerst in Montreal exposed me to the wide variety of structures active in the dopaminergic system . Overlaps of apomorphine, chlorpromazine and butaclamol to align the amines while maintaining the coplanarity of an aromatic ring led to a plausible hypothesis of a receptor-bound conformation. The least-squares ﬁtting of atomic centers did not allow such an overlap, but the use of a centroid of the aromatic ring with normals to the plane for leastsquares ﬁtting accomplished the overlap.
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