Guillaume Bret

Identification of potential SARS-CoV-2 Mpro inhibitors from a Thai natural product database via interaction fingerprint-based virtual screening

Aunlika Chimprasit, Guillaume Bret, Supa Hannongbua, Patchreenart Saparpakorn et autres

th, fr (code pays fourni par la source)

Performances and Critical Limitations of Docking and Protein–Ligand Interactions for Efficacy-Driven Virtual Screening Targeting Class A GPCRs

Luca Chiesa, Guillaume Bret, Séverine Schneider, Martine Schmitt et autres

Abstract Structure-based virtual screening of chemical libraries is an established and widely used strategy for identifying novel ligands for G-protein-coupled receptors. An enhancement based on integrating protein–ligand interaction with docking has previously been proposed, but its actual impact on improving screening outcomes …

fr (code pays fourni par la source)

Assessing Boltz-2 Performance for the Binding Classification of Docking Hits

Guillaume Bret, François Sindt, Didier Rognan

The recently released Boltz-2 cofolding model is generating high expectations by enabling both protein-ligand structure and binding affinity predictions. When applied to a recently described and challenging data set of ultralarge-virtual-screening hits, Boltz-2 excels at discriminating true from false positives, overcoming by …

fr (code pays fourni par la source)

Scaffold‐Based Libraries Versus Make‐on‐Demand Space: A Comparative Assessment of Chemical Content

Teodora Djikić, Guillaume Bret, Frederic J.‐J. Bihel, Esther Kellenberger

Chemical libraries are essential in drug discovery, providing a vast variety of compounds for screening and exploration. Previously, through collective efforts of chemoinformaticians and chemists, the group has created two libraries: the essential eIMS containing 578 in-stock compounds on plates ready for …

fr (code pays fourni par la source)

CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson’s Disease Associated Protein

Pegah Ghiabi, John J. Irwin, Austin J. Jarrett, Spencer Gardiner et autres

The CACHE challenges are a series of prospective benchmarking exercises to evaluate progress in the field of computational hit-finding. Here we report the results of the inaugural CACHE challenge in which 23 computational teams each selected up to 100 commercially available compounds …

us (code pays fourni par la source)

On the Difficulty to Rescore Hits from Ultralarge Docking Screens

François Sindt, Guillaume Bret, Didier Rognan

Docking-based virtual screening tools customized to mine ultralarge chemical spaces are consistently reported to yield both higher hit rates and more potent ligands than that achieved by conventional docking of smaller million-sized compound libraries. This remarkable achievement is however counterbalanced by the …

fr (code pays fourni par la source)

CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson’s Disease Associated Protein

Fengling Li, Suzanne Z. Ackloo, C.H. Arrowsmith, Fuqiang Ban et autres

The CACHE challenges are a series of prospective benchmarking exercises to evaluate progress in the field of computational hit-finding. Here we report the results of the inaugural CACHE challenge in which 23 computational teams each selected up to 100 commercially available compounds …

ca, de, cz, jp, fr, it, us, se, dk, cn (code pays fourni par la source)

The Pyrenean Platform for Observation of the Atmosphere: site, long-term dataset, and science

Marie Lothon, François Gheusi, Fabienne Lohou, Véronique Pont et autres

The Pyrenean Platform for Observation of the Atmosphere (P2OA) is a coupled plain–mountain instrumented platform in southwestern France. It is composed of two physical sites: the “Pic du Midi” mountaintop observatory (2877 m a.s.l.) and the “Centre de Recherches Atmosphériques” (600 m …

fr, Maroc (code pays fourni par la source)

Cover Feature: The IMS Library: from IN‐Stock to Virtual (ChemMedChem 20/2024)

Teodora Djikić, Guillaume Bret, Gaëlle Blond, Nicolas Girard et autres

The cover represents an approach to creating a diverse chemical library with unique scaffolds. Combining the expertise of chemoinformaticians, organic synthetic chemists, and medicinal chemists, two libraries were developed. Starting with over 10000 in-stock compounds, the essential chemical library (eIMS) consists of …

fr (code pays fourni par la source)

CACHE Challenge #1: targeting the WDR domain of LRRK2, a Parkinson’s Disease associated protein

Fengling Li, Suzanne Z. Ackloo, C.H. Arrowsmith, Fuqiang Ban et autres

ABSTRACT The CACHE challenges are a series of prospective benchmarking exercises meant to evaluate progress in the field of computational hit-finding. Here we report the results of the inaugural CACHE #1 challenge in which 23 computational teams each selected up to 100 …

ca, us, de, cz, jp, fr, it, se, dk, cn (code pays fourni par la source)

Subpocket Similarity-Based Hit Identification for Challenging Targets: Application to the WDR Domain of LRRK2

Merveille Eguida, Guillaume Bret, François Sindt, Fengling Li et autres

We herewith applied a priori a generic hit identification method (POEM) for difficult targets of known three-dimensional structure, relying on the simple knowledge of physicochemical and topological properties of a user-selected cavity. Searching for local similarity to a set of fragment-bound protein …

fr, ca, dk (code pays fourni par la source)

The IMS Library: from IN‐Stock to Virtual

Guillaume Bret, Gaëlle Blond, Nicolas Girard, Clothilde Le Guen et autres

A chemical library is a key element in the early stages of pharmaceutical research. Its design encompasses various factors, such as diversity, size, ease of synthesis, aimed at increasing the likelihood of success in drug discovery. This article explores the collaborative efforts …

fr (code pays fourni par la source)