Merging enzymatic and synthetic chemistry with computational synthesis planning
Abstract Synthesis planning programs trained on chemical reaction data can design efficient routes to new molecules of interest, but are…
Cheminformatics
Involvement of the hemP-hemA-smlt0796-smlt0797 Operon in Hemin Acquisition by Stenotrophomonas maltophilia
Abstract The hemin acquisition system of Stenotrophomonas maltophilia was elucidated in this study. To identify the TonB-dependent outer membrane receptor…
Computational chemoproteomics to understand the role of selected psychoactives in treating mental health indications
Abstract We have developed the Computational Analysis of Novel Drug Opportunities (CANDO) platform to infer homology of drug behaviour at…
Expanding the olfactory code by in silico decoding of odor-receptor chemical space
Abstract Coding of information in the peripheral olfactory system depends on two fundamental factors: interaction of individual odors with subsets…