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A Database of Historically-Observed Chemical Replacements
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Solvents and Solvent Effects in Organic Chemistry
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings 1PII of original article: S0169-409X(96)00423-1. The article was originally published in Advanced Drug Delivery Reviews 23 (1997) 3–25. 1
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SLASH: a program for analysing the functional groups in molecules
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Virtual screening—an overview
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Pharmacokinetics and metabolism in early drug discovery
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The Most Common Chemical Replacements in Drug-Like Compounds
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Search for Predictive Generic Model of Aqueous Solubility Using Bayesian Neural Nets
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Cheminformatics Analysis of Organic Substituents: Identification of the Most Common Substituents, Calculation of Substituent Properties, and Automatic Identification of Drug-like Bioisosteric Groups
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Molecular Transformations as a Way of Finding and Exploiting Consistent Local QSAR
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Scaffold Hopping Using Clique Detection Applied to Reduced Graphs
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RECAPRetrosynthetic Combinatorial Analysis Procedure: A Powerful New Technique for Identifying Privileged Molecular Fragments with Useful Applications in Combinatorial Chemistry
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Bioisosterism: A Rational Approach in Drug Design
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Drug Rings Database with Web Interface. A Tool for Identifying Alternative Chemical Rings in Lead Discovery Programs
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A General Method for Exploiting QSAR Models in Lead Optimization
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In Silico Human and RatVssQuantitative Structure−Activity Relationship Models
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The Properties of Known Drugs. 1. Molecular Frameworks
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Web-based cheminformatics and molecular property prediction tools supporting drug design and development at Novartis
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Prediction of Hepatic Metabolic Clearance
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Aqueous Solubility in Drug Discovery Chemistry, DMPK, and Biological Assays
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B ioster : A Database of Bioisosteres and Bioanalogues
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Mining for Context‐Sensitive Bioisosteric Replacements in Large Chemical Databases
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Quinone Replacements for Small Molecule Insulin Mimics
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A Database of Historically‐Observed Chemical Replacements.
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Advances in Computational Medicinal Chemistry: Matched Molecular Pair Analysis
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Fragment Informatics and Computational Fragment‐Based Drug Design: An Overview and Update
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Bioisosteric Replacement and Scaffold Hopping in Lead Generation and Optimization
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Identification and Application of Antitarget Activity Hotspots to Guide Compound Optimization
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Hierarchical Analysis of Bioactive Matched Molecular Pairs, Encoded Chemical Transformations, and Associated Substructures
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In silico applications of bioisosterism in contemporary medicinal chemistry practice
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Computational Fragment-Based Drug Design
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In Silico ADME Techniques Used in Early-Phase Drug Discovery
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Successful identification of key chemical structure modifications that lead to improved ADME profiles
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Quantitative Approaches to Structure–Activity Relationships
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Matched Molecular Pair Analysis
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ADMET rules of thumb II: A comparison of the effects of common substituents on a range of ADMET parameters
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Matched molecular pair analysis of activity and properties of glycogen phosphorylase inhibitors
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Matched Molecular Pair Analysis in Short: Algorithms, Applications and Limitations
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Flexible Analog Search with Kernel PCA Embedded Molecule Vectors
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Chemical Substitutions That Introduce Activity Cliffs Across Different Compound Classes and Biological Targets
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Lead Optimization Using Matched Molecular Pairs: Inclusion of Contextual Information for Enhanced Prediction of hERG Inhibition, Solubility, and Lipophilicity
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Fuzzy Matched Pairs: A Means To Determine the Pharmacophore Impact on Molecular Interaction
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Bioisosteric Similarity of Molecules Based on Structural Alignment and Observed Chemical Replacements in Drugs
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Use of Reduced Graphs To Encode Bioisosterism for Similarity-Based Virtual Screening
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Computationally Efficient Algorithm to Identify Matched Molecular Pairs (MMPs) in Large Data Sets
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Cheminformatic Tools for Medicinal Chemists
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Matched Molecular Pairs as a Medicinal Chemistry Tool
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Computer-aided drug design 2005–2007
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SAR mining and its application to the design of TRPA1 antagonists
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Case study: Matched molecular pairs approach in QSAR modelling
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Automatic Identification of Analogue Series from Large Compound Data Sets: Methods and Applications
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