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Ligand-Based Target Prediction with Signature Fingerprints

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Similarity searching
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What do we know and when do we know it?
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Managing bias in ROC curves
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QSAR investigation of NaV1.7 active compounds using the SVM/Signature approach and the Bioclipse Modeling platform
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Computer-aided molecular design using the Signature molecular descriptor: Application to solvent selection
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Similarity-based virtual screening using 2D fingerprints
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The Signature Molecular Descriptor. 1. Using Extended Valence Sequences in QSAR and QSPR Studies
inferredcites →https://doi.org/10.1021/ci020346oopenalex-snapshot
The Signature Molecular Descriptor. 2. Enumerating Molecules from Their Extended Valence Sequences
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The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics
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The Signature Molecular Descriptor. 4. Canonizing Molecules Using Extended Valence Sequences
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Extended-Connectivity Fingerprints
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Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments
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Large-Scale Similarity Search Profiling of ChEMBL Compound Data Sets
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Integrated Decision Support for Assessing Chemical Liabilities
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Comparison of Confirmed Inactive and Randomly Selected Compounds as Negative Training Examples in Support Vector Machine-Based Virtual Screening
inferredcites →https://doi.org/10.1021/ci600300kopenalex-snapshot
Ligand-Based Approach to In Silico Pharmacology: Nuclear Receptor Profiling
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Evaluating Virtual Screening Methods: Good and Bad Metrics for the “Early Recognition” Problem
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Comparison of Molecular Fingerprint Methods on the Basis of Biological Profile Data
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Interpretation of Nonlinear QSAR Models Applied to Ames Mutagenicity Data
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Do Structurally Similar Molecules Have Similar Biological Activity?
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Do Structurally Similar Ligands Bind in a Similar Fashion?
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Predicting new molecular targets for known drugs
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Large-scale prediction and testing of drug activity on side-effect targets
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Network pharmacology
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Can the pharmaceutical industry reduce attrition rates?
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Molecular similarity: a key technique in molecular informatics
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Violin Plots: A Box Plot-Density Trace Synergism
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Net Reclassification Indices for Evaluating Risk Prediction Instruments
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Pre-Processing Structured Data for Standard Machine Learning Algorithms by Supervised Graph Propositionalization - A Case Study with Medicinal Chemistry Datasets
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A Computer Program for Classifying Plants
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Learning classifiers from only positive and unlabeled data
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The meaning and use of the area under a receiver operating characteristic (ROC) curve.
inferredcites →https://doi.org/10.1177/1087057105281365openalex-snapshot
Using Extended-Connectivity Fingerprints with Laplacian-Modified Bayesian Analysis in High-Throughput Screening Follow-Up
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pROC: an open-source package for R and S+ to analyze and compare ROC curves
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Open-source platform to benchmark fingerprints for ligand-based virtual screening
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Comparability of Mixed IC50 Data – A Statistical Analysis
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Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Developing an in silico pipeline for faster drug candidate discovery: Virtual high throughput screening with the Signature molecular descriptor using support vector machine models
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Benchmarking Study of Parameter Variation When Using Signature Fingerprints Together with Support Vector Machines
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Scaling Predictive Modeling in Drug Development with Cloud Computing
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Additional file 1 of Assessing the calibration in toxicological in vitro models with conformal prediction
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Peer Review #1 of "Mining integrated semantic networks for drug repositioning opportunities (v0.1)"
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Peer Review #2 of "Mining integrated semantic networks for drug repositioning opportunities (v0.1)"
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Peer Review #3 of "Mining integrated semantic networks for drug repositioning opportunities (v0.1)"
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Peer Review #1 of "Mining integrated semantic networks for drug repositioning opportunities (v0.2)"
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Peer Review #3 of "Mining integrated semantic networks for drug repositioning opportunities (v0.2)"
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Mining integrated semantic networks for drug repositioning opportunities
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