International Business Machines Corporation

Takahiko Koyama

Ajay K Royyuru

Boaz Carmeli

Filippo Utro

Kahn Rhrissorrakrai

Zeev Waks

Bilal Erhan

Bei Chen

Adi Ionel Botea

Akihiro Kishimoto

Beat Buesser

Embodiments for intelligent discovery of preferred chemical reaction pathways to a synthesized target compound by a processor. Target compound data of a target compound a user intends to synthesize may be received. A preference score for one or more chemical reaction pathways to the target compound may be calculated based on one or more chemical reactions. One or more preferred chemical reaction pathways to the targeted compound may be determined using a modified retrosynthetic analysis according to the preference score for one or more chemical reactions.

Intelligent personalized chemical synthesis planning

Embodiments are directed to computer implemented method of assessing a relevancy of a pathway to a disease of interest, the pathway having a source and a target. The method includes developing an impact of the source on the pathway. The method further includes developing a value of targeting, based at least in part on an alteration of the pathway, the pathway with a drug of interest. The method further includes identifying a relationship between the source and the target within the pathway. The method further includes combining: the impact of the source on the pathway; the value of targeting, based at least in part on the alteration of the pathway, the pathway with a drug of interest; and the relationship between the source and the target within the pathway, wherein the combining results in an assessment that represents the relevancy of the pathway to the disease of interest.

Simplified visualization and relevancy assessment of biological pathways

Growing community of inventors

Scarsdale, NY, United States of America

Takahiko Koyama