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molcharge  (OpenEye Scientific Software Inc)

 
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    OpenEye Scientific Software Inc molcharge
    Molcharge, supplied by OpenEye Scientific Software Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
    https://www.bioz.com/result/molcharge/product/OpenEye Scientific Software Inc
    Average 90 stars, based on 1 article reviews
    molcharge - by Bioz Stars, 2026-03
    90/100 stars

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    Benchmarking and Optimization of the <t> Ligand </t> <t> Preparation </t> Methodology Based on Benchmarking Metrics (AUC and EF1%) Calculation and Time (Minutes) Required to Complete <t> Ligand </t> <t> Preparation </t> and Docking (Using FRED) <xref ref-type= a " width="250" height="auto" />
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    Benchmarking and Optimization of the Ligand Preparation Methodology Based on Benchmarking Metrics (AUC and EF1%) Calculation and Time (Minutes) Required to Complete Ligand Preparation and Docking (Using FRED) <xref ref-type= a " width="100%" height="100%">

    Journal: ACS Omega

    Article Title: DataPype: A Fully Automated Unified Software Platform for Computer-Aided Drug Design

    doi: 10.1021/acsomega.3c05207

    Figure Lengend Snippet: Benchmarking and Optimization of the Ligand Preparation Methodology Based on Benchmarking Metrics (AUC and EF1%) Calculation and Time (Minutes) Required to Complete Ligand Preparation and Docking (Using FRED) a

    Article Snippet: Our analysis showed that the default parameters used for the OpenEye ligand preparation software (Tautomers and MolCharge) were appropriate as they were.

    Techniques:

    Benchmarking of the Ligand Preparation Methods by RDKit and OpenBabel in Comparison to the OpenEye Methods Based on Benchmarking Metrics (AUC and EF1%) Calculation and Time (min) Required to Complete Ligand Preparation and Docking (Using FRED) <xref ref-type= a " width="100%" height="100%">

    Journal: ACS Omega

    Article Title: DataPype: A Fully Automated Unified Software Platform for Computer-Aided Drug Design

    doi: 10.1021/acsomega.3c05207

    Figure Lengend Snippet: Benchmarking of the Ligand Preparation Methods by RDKit and OpenBabel in Comparison to the OpenEye Methods Based on Benchmarking Metrics (AUC and EF1%) Calculation and Time (min) Required to Complete Ligand Preparation and Docking (Using FRED) a

    Article Snippet: Our analysis showed that the default parameters used for the OpenEye ligand preparation software (Tautomers and MolCharge) were appropriate as they were.

    Techniques: Comparison