Matched Molecular Pairs as a Medicinal Chemistry Tool: Miniperspective

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Computationally Efficient Algorithm to Identify Matched Molecular Pairs (MMPs) in Large Data Sets

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Carcinogens as Frameshift Mutagens: Metabolites and Derivatives of 2-Acetylaminofluorene and Other Aromatic Amine Carcinogens

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Matched Molecular Pairs as a Guide in the Optimization of Pharmaceutical Properties; a Study of Aqueous Solubility, Plasma Protein Binding and Oral Exposure

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Properties of Known Drugs. 2. Side Chains

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Theozymes and compuzymes: theoretical models for biological catalysis

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Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naïve Bayesian Classifier

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A Comparison of Methods for Modeling Quantitative Structure−Activity Relationships

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Bioisosteric Replacement and Scaffold Hopping in Lead Generation and Optimization

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A manual method for applying the Hansch approach to drug design

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Structure-activity relation. 3. Structure-activity study of phenethylamines as substrates of biosynthetic enzymes of sympathetic transmitters

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ChEMBL. An interview with John Overington, team leader, chemogenomics at the European Bioinformatics Institute Outstation of the European Molecular Biology Laboratory (EMBL-EBI)

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The Most Common Chemical Replacements in Drug-Like Compounds

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Heuristics for Similarity Searching of Chemical Graphs Using a Maximum Common Edge Subgraph Algorithm

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Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle

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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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Discovery of 5-Chloro-N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-N4-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (AZD1480) as a Novel Inhibitor of the Jak/Stat Pathway

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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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Search for Predictive Generic Model of Aqueous Solubility Using Bayesian Neural Nets

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Statistical Analysis of the Effects of Common Chemical Substituents on Ligand Potency

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Molecular Transformations as a Way of Finding and Exploiting Consistent Local QSAR

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Assessing How Well a Modeling Protocol Captures a Structure−Activity Landscape

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Judging the Significance of Multiple Linear Regression Models

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WizePairZ: A Novel Algorithm to Identify, Encode, and Exploit Matched Molecular Pairs with Unspecified Cores in Medicinal Chemistry

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Making medicinal chemistry more effective—application of Lean Sigma to improve processes, speed and quality

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Chemical Substitutions That Introduce Activity Cliffs Across Different Compound Classes and Biological Targets

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Discovery of Highly Selective and Potent p38 Inhibitors Based on a Phthalazine Scaffold

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Extraction of tacit knowledge from large ADME data sets via pairwise analysis

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Assessment of Additive/Nonadditive Effects in Structure−Activity Relationships: Implications for Iterative Drug Design

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Structural pairwise comparisons of HLM stability of phenyl derivatives: Introduction of the Pfizer metabolism index (PMI) and metabolism-lipophilicity efficiency (MLE)

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Kinase Patent Space Visualization Using Chemical Replacements

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Comparative reactivity of 1-carba-1-dethiacephalosporins with cephalosporins

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A statistical analysis of in vitro human microsomal metabolic stability of small phenyl group substituents, leading to improved design sets for parallel SAR exploration of a chemical series

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Development and SAR of functionally selective allosteric modulators of GABAA receptors

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A Database of Historically-Observed Chemical Replacements

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A Method for Visualizing Recurrent Topological Substructures in Sets of Active Molecules

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Matched molecular pair analysis of activity and properties of glycogen phosphorylase inhibitors

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Computing Atom Mappings for Biochemical Reactions without Subgraph Isomorphism

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Rationalizing Lead Optimization by Associating Quantitative Relevance with Molecular Structure Modification

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Design, Structure−Activity Relationships, X-ray Crystal Structure, and Energetic Contributions of a Critical P1 Pharmacophore: 3-Chloroindole-7-yl-Based Factor Xa Inhibitors

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Chemical Transformations That Yield Compounds with Distinct Activity Profiles

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Identification of target family directed bioisosteric replacements

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Arylformamidines with antinociceptive properties

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5-Aminopyrimidin-2-ylnitriles as Cathepsin K inhibitors

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Design and campaign synthesis of pyridine-based histone deacetylase inhibitors

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Successful identification of key chemical structure modifications that lead to improved ADME profiles

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The Rise of the Intelligent Machines in Drug Hunting?

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Computer-aided drug design 2005–2007

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Rethinking drug design in the artificial intelligence era

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QSAR without borders

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Expanding the Armory: Predicting and Tuning Covalent Warhead Reactivity

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Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment

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Universal Approach for Structural Interpretation of QSAR/QSPR Models

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Susquehanna Chorale Spring Concert "Roots and Wings"

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A GEOMETRIC MEAN IN THE FURUTA INEQUALITY

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Chemistry of the Carbonyl Group

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