Accelrys Software, Inc.

Steven L Dixon

William J Egan

Kenneth M Merz, Jr

Marvin Waldman

Molecules are represented as one dimensional strings of atoms having a linear position and a width. One dimensional representations are compared to assess the likelihood of similarity in chemical behavior.

One dimensional molecular representations

A method predicts at least one property of a candidate molecule. A set of reference molecules is classified as either possessing or not possessing at least one property. A subset of the molecules is selected from which a plurality of marker molecules is chosen. The marker molecules are used to predict whether the candidate molecule possesses at least one property.

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Yardley, PA, United States of America

Steven L Dixon