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Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation
American Chemical Society | 2015| -
Open-source platform to benchmark fingerprints for ligand-based virtual screening
Free accessSpringer Verlag | 2013| -
Similarity maps - a visualization strategy for molecular fingerprints and machine-learning methods
Free accessSpringer Verlag | 2013| -
Bringing the MMFF force field to the RDKit: implementation and validation
Free accessSpringer Verlag | 2014| -
Reproducibility in cheminformatics and computational chemistry research: certainly we can do better than this
Free accessSpringer Verlag | 2013| -
What’s What: The (Nearly) Definitive Guide to Reaction Role Assignment
American Chemical Society | 2016| -
Heterogeneous Classifier Fusion for Ligand-Based Virtual Screening: Or, How Decision Making by Committee Can Be a Good Thing
American Chemical Society | 2013| -
Get Your Atoms in OrderAn Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm
American Chemical Society | 2015| -
Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences
American Chemical Society | 2020| -
Chemical Topic Modeling: Exploring Molecular Data Sets Using a Common Text-Mining Approach
American Chemical Society | 2017| -
GHOST: Adjusting the Decision Threshold to Handle Imbalanced Data in Machine Learning
Free accessAmerican Chemical Society | 2021| -
Using Information from Historical High-Throughput Screens to Predict Active Compounds
American Chemical Society | 2014| -
Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity
American Chemical Society | 2015|
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