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Discovery of Mycobacterium tuberculosis InhA Inhibitors by Binding Sites Comparison and Ligands Prediction.

ProBiS plugin, extension of the earlier ProBiS-ligands approach, is described, which for a given protein structure allows prediction of its binding sites and, for each binding site, the ligands from similar binding sites in the Protein Data Bank.
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Feature-Based Molecular Networking for the Targeted Identification of Gq-Inhibiting FR900359 Derivatives.

The power of molecular networking is demonstrated, guiding the way to a novel Gq-inhibiting FR derivative and underlining the potency of FR as a Gq inhibitor.
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Planomonospora: A Metabolomics Perspective on an Underexplored Actinobacteria Genus

A metabolomic study of 72 isolates belonging to the rare actinomycete genus Planomonospora, using a workflow of open access tools to investigate its secondary metabolites reveals a correlation of chemical diversity and strain phylogeny, with classes of metabolites exclusive to certain phylogroups.
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A biaryl-linked tripeptide from Planomonospora reveals a widespread class of minimal RiPP gene clusters.

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Blocks in the pseudouridimycin pathway unlock hidden metabolites in the Streptomyces producer strain

The results indicate that Streptomyces sp.
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Effective approaches to discover new microbial metabolites in a large strain library

The results show that it is possible to find novel chemistry through a limited screening effort, provided that appropriate selection criteria are in place and the main challenge in microbial metabolite screening is to avoid the re-discovery of known metabolites in a cost-effective manner.
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MIBiG 3.0: a community-driven effort to annotate experimentally validated biosynthetic gene clusters

A database update comprising large-scale validation and re-annotation of existing entries and 661 new entries is described, which will provide new opportunities for the scientific community to use its freely available data, e.g. for the training of new machine learning models to predict sequence-structure-function relationships for diverse natural products.
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A biaryl-linked tripeptide from Planomonospora leads to widespread class of minimal RiPP gene clusters

Bioinformatic analysis of related cytochrome P450 monooxygenases indicated that they constitute a widespread family of pathways, associated to 5-aa coding sequences in approximately 200 (actino)bacterial genomes, all with potential for a biaryl linkage between amino acids 1 and 3.
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Docking study with biological validation on bacterial enzyme MurD

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Docking studies on bacterial encymes MurD and PBP2a

Zunehmende mikrobielle Resistenz gegen Antibiotika ist ein weltweites Ge- sundheitsproblem. Antibiotika mit neuartigen Wirkungsmechanismen sind dringend gesucht, da sich Bakterien schnell an…
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