François Sindt
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View article: CACHE Challenge #3: Targeting the Nsp3 Macrodomain of SARS-CoV-2
CACHE Challenge #3: Targeting the Nsp3 Macrodomain of SARS-CoV-2 Open
The third Critical Assessment of Computational Hit-finding Experiments (CACHE) challenged computational teams to identify chemically novel ligands targeting the macrodomain 1 of SARS-CoV-2 Nsp3, a promising coronavirus drug target. Twenty-…
View article: Structure-Guided Discovery of CHI3L1 Inhibitors from Ultralarge Chemical Spaces for Glioblastoma Therapy
Structure-Guided Discovery of CHI3L1 Inhibitors from Ultralarge Chemical Spaces for Glioblastoma Therapy Open
Glioblastoma (GBM) is the most aggressive primary brain tumor, with a median survival of approximately one year and limited therapeutic options. Chitinase 3-like 1 (CHI3L1) is increasingly recognized as a promising target in GBM due to its…
View article: CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson’s Disease Associated Protein
CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson’s Disease Associated Protein Open
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 select…
View article: CACHE Challenge #1: targeting the WDR domain of LRRK2, a Parkinson’s Disease associated protein
CACHE Challenge #1: targeting the WDR domain of LRRK2, a Parkinson’s Disease associated protein Open
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 ea…
View article: Subpocket Similarity-Based Hit Identification for Challenging Targets: Application to the WDR Domain of LRRK2
Subpocket Similarity-Based Hit Identification for Challenging Targets: Application to the WDR Domain of LRRK2 Open
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 cav…
View article: Protein Structure-Based Organic Chemistry-Driven Ligand Design from Ultralarge Chemical Spaces
Protein Structure-Based Organic Chemistry-Driven Ligand Design from Ultralarge Chemical Spaces Open
Ultralarge chemical spaces describing several billion compounds are revolutionizing hit identification in early drug discovery. Because of their size, such chemical spaces cannot be fully enumerated and require ad-hoc computational tools t…
View article: Protein structure-based organic chemistry-driven ligand design from ultra-large chemical spaces
Protein structure-based organic chemistry-driven ligand design from ultra-large chemical spaces Open
Ultra-large chemical spaces describing several billion compounds are revolutionizing hit identification in early drug discovery. Because of their size, such chemical spaces cannot be fully enumerated and requires ad-hoc computational tools…