The aim of PharmBench is to provide a community benchmark dataset for the evaluation of molecular alignment and pharmacophore elucidation approaches, and also a webservice to help users evaluate their own methods. The dataset consists of 81 targets, containing 960 ligands in total.
http://pharmbench.moldiscovery.com/
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PharmBench | pharmbench.moldiscovery.com Reviews
https://pharmbench.moldiscovery.com
The aim of PharmBench is to provide a community benchmark dataset for the evaluation of molecular alignment and pharmacophore elucidation approaches, and also a webservice to help users evaluate their own methods. The dataset consists of 81 targets, containing 960 ligands in total.
pharmbench.moldiscovery.com
PharmBench
http://pharmbench.moldiscovery.com/job
Submit your data to PharmBench. To evaluate alignment performance, a web service is also provided to score alignment models against the gold standard using the same metrics reported in the original paper:. To measure how well the bioactive conformation of each ligand has been reproduced (rmsd). To measure the overall alignment quality by aligning the model to the gold standard using an iterative approach; the percentage of ligands that are correct (.
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FLAP - (Fingerprints for Ligands and Proteins)
http://www.moldiscovery.com/software/flap
FLAP 2.2 and WaterFLAP. Screening, Docking, Water Prediction, Pharmacophore Elucidation, 3D-QSAR. Please login to download FLAP. Fast ligand-based and structure-based virtual screening using FLAP fingerprints. Improved virtual screening accuracy using FLAP alignment and GRID MIF scoring. Optional user-specified pharmacophoric feature constraints. Ligand-based alignment and structure-based pose prediction using GRID MIFs. Pharmacophore elucidation and screening. Fuzzy maximal common substructure alignment.
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PharmBench
The aim of PharmBench is to provide a community benchmark dataset for the evaluation of molecular alignment and pharmacophore elucidation approaches, and also a webservice to help users evaluate their own methods. The datasets therefore contain target ligands, aligned in the biologically relevant frame of reference, to act as a 'gold standard' reference set. The two-dimensional structures of these ligands are also provided. The citation for this work is: Cross, S. Ortuso, F. Baroni, M. Costa,...To measur...
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