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Articles by Markus Orsi
Antimicrobial Peptide‐Peptoid Macrocycles from the Polymyxin B2 Chemical Space
Peptide macrocycles, often inspired from natural products[1, 2] and including peptoid (N-alkylated glycines)[3, 4] units to increase protease stability and enable oral bioavailability and cellular uptake,[5-10] have emerged as important new modalities in drug discovery.[11-16] Herein, we report a computational approach to discover analogs of macrocyclic peptide natural products based on a genetic algorithm evolving sequences for structural similarity to a target.[17, 18] Starting from the...
Navigating a 1E+60 Chemical Space of Peptide/Peptoid Oligomers
1 Introduction Since the advent of combinatorial chemistry in the early 1990’s, which was triggered by the invention of the split-and-mix method yielding one-bead-one-compound libraries of millions of peptide and peptide-like oligomers in a few tens of synthetic operations 1-3, drug discovery has been fascinated and partly driven by large numbers 4-6.
Using Machine Learning to Predict the Antibacterial Activity of Ruthenium Complexes**
Conflict of interest The authors declare no conflict of interest. Supporting Information As a service to our authors and readers, this journal provides supporting information supplied by the authors. Such materials are peer reviewed and may be re-organized for online delivery, but are not copy-edited or typeset. Technical support issues arising from supporting information (other than missing files) should be addressed to the authors.
Exploring the Sequence Space of Antimicrobial Peptide Dendrimers
Introduction Cationic amphiphilic antimicrobial peptides (AMPs) and a broad diversity of designed analogs ranging from small molecules to polymers offer an interesting opportunity to address antimicrobial resistance because they kill bacteria by partly unspecific mechanisms such as membrane disruption, against which resistance does not develop easily.1-3 Our investigations in this area have focused on peptide dendrimers,4-6 such as our prototypical antimicrobial peptide dendrimer (AMPD) G3KL...
An intrinsically disordered antimicrobial peptide dendrimer from stereorandomized virtual screening
Virtual screening, synthesis, and testing reveal potent non-hemolytic sr-AMPDs To compose a focused library of sr - T25 analogs, we sorted our virtual dendrimer library using the MXFP pharmacophore fingerprint. 36 Capecchi A. Awale M. Probst D. Reymond J.L. PubChem and ChEMBL beyond lipinski. We selected the 20 MXFP-nearest neighbors of sr - T25 and 43 additional sequences by clustering among the first 200 and 1,000 closest sequences (see experimental procedures for details).
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