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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