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Exploring structure–activity data using the landscape paradigm

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What this work says

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

inferredcites →https://doi.org/10.1002/cmdc.200900300openalex-snapshot

From Structure–Activity to Structure–Selectivity Relationships: Quantitative Assessment, Selectivity Cliffs, and Key Compounds

inferredcites →https://doi.org/10.1002/cmdc.201100179openalex-snapshot

From Activity Cliffs to Target‐Specific Scoring Models and Pharmacophore Hypotheses

inferredcites →https://doi.org/10.1007/978-1-60761-839-3_3openalex-snapshot

The Ups and Downs of Structure–Activity Landscapes

inferredcites →https://doi.org/10.1016/0223-5234(91)90019-jopenalex-snapshot

QSAR: Rational approaches to the design of bioactive compounds

inferredcites →https://doi.org/10.1016/j.bmc.2011.05.003openalex-snapshot

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

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Exploratory analysis of kinetic solubility measurements of a small molecule library

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Discovery and SAR study of novel dihydroquinoline containing glucocorticoid receptor ligands

inferredcites →https://doi.org/10.1016/j.bmcl.2007.07.021openalex-snapshot

Discovery and SAR study of novel dihydroquinoline-containing glucocorticoid receptor agonists

inferredcites →https://doi.org/10.1016/j.drudis.2009.03.013openalex-snapshot

Targeted scoring functions for virtual screening

inferredcites →https://doi.org/10.1016/s0004-3702(97)00043-xopenalex-snapshot

Wrappers for feature subset selection

inferredcites →https://doi.org/10.1021/ci034143ropenalex-snapshot

Spline-Fitting with a Genetic Algorithm: A Method for Developing Classification Structure−Activity Relationships

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Analysis of Data Fusion Methods in Virtual Screening: Similarity and Group Fusion

inferredcites →https://doi.org/10.1021/ci049615wopenalex-snapshot

Analysis of Data Fusion Methods in Virtual Screening: Theoretical Model

inferredcites →https://doi.org/10.1021/ci0503208openalex-snapshot

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

inferredcites →https://doi.org/10.1021/ci050403oopenalex-snapshot

Scalable Partitioning and Exploration of Chemical Spaces Using Geometric Hashing

inferredcites →https://doi.org/10.1021/ci060117sopenalex-snapshot

On Outliers and Activity CliffsWhy QSAR Often Disappoints

inferredcites →https://doi.org/10.1021/ci100059qopenalex-snapshot

Molecular Scaffolds with High Propensity to Form Multi-Target Activity Cliffs

inferredcites →https://doi.org/10.1021/ci100084sopenalex-snapshot

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

inferredcites →https://doi.org/10.1021/ci100091eopenalex-snapshot

Rationalizing Three-Dimensional Activity Landscapes and the Influence of Molecular Representations on Landscape Topology and the Formation of Activity Cliffs

inferredcites →https://doi.org/10.1021/ci1001845openalex-snapshot

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

inferredcites →https://doi.org/10.1021/ci100477mopenalex-snapshot

Design of Multitarget Activity Landscapes That Capture Hierarchical Activity Cliff Distributions

inferredcites →https://doi.org/10.1021/ci200054uopenalex-snapshot

Single R-Group Polymorphisms (SRPs) and R-Cliffs: An Intuitive Framework for Analyzing and Visualizing Activity Cliffs in a Single Analog Series

inferredcites →https://doi.org/10.1021/ci200081kopenalex-snapshot

Consensus Models of Activity Landscapes with Multiple Chemical, Conformer, and Property Representations

inferredcites →https://doi.org/10.1021/ci2001378openalex-snapshot

Molecular Mechanism-Based Network-like Similarity Graphs Reveal Relationships between Different Types of Receptor Ligands and Structural Changes that Determine Agonistic, Inverse-Agonistic, and Antagonistic Effects

inferredcites →https://doi.org/10.1021/ci2002473openalex-snapshot

From Activity Cliffs to Activity Ridges: Informative Data Structures for SAR Analysis

inferredcites →https://doi.org/10.1021/ci7004093openalex-snapshot

Structure−Activity Landscape Index: Identifying and Quantifying Activity Cliffs

inferredcites →https://doi.org/10.1021/ci8001414openalex-snapshot

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

inferredcites →https://doi.org/10.1021/ci900243aopenalex-snapshot

Structural Interpretation of Activity Cliffs Revealed by Systematic Analysis of Structure−Activity Relationships in Analog Series

inferredcites →https://doi.org/10.1021/ci900416aopenalex-snapshot

SARANEA: A Freely Available Program To Mine Structure−Activity and Structure−Selectivity Relationship Information in Compound Data Sets

inferredcites →https://doi.org/10.1021/jm020143ropenalex-snapshot

Identification of Orally Active, Potent, and Selective 4-Piperazinylquinazolines as Antagonists of the Platelet-Derived Growth Factor Receptor Tyrosine Kinase Family

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Discovery and Evaluation of Potent P1 Aryl Heterocycle-Based Thrombin Inhibitors

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Design and Synthesis of Aryl Diphenolic Azoles as Potent and Selective Estrogen Receptor-β Ligands

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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

inferredcites →https://doi.org/10.1021/jm0705713openalex-snapshot

SAR Index: Quantifying the Nature of Structure−Activity Relationships

inferredcites →https://doi.org/10.1021/jm070838yopenalex-snapshot

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

inferredcites →https://doi.org/10.1021/jm070845mopenalex-snapshot

SAR Maps: A New SAR Visualization Technique for Medicinal Chemists

inferredcites →https://doi.org/10.1021/jm100691copenalex-snapshot

1-Aryl-3-(1-acylpiperidin-4-yl)urea Inhibitors of Human and Murine Soluble Epoxide Hydrolase: Structure−Activity Relationships, Pharmacokinetics, and Reduction of Inflammatory Pain

inferredcites →https://doi.org/10.1021/jm100933wopenalex-snapshot

Activity Landscape Representations for Structure−Activity Relationship Analysis

inferredcites →https://doi.org/10.1021/jm800867gopenalex-snapshot

Structure−Activity Relationship Anatomy by Network-like Similarity Graphs and Local Structure−Activity Relationship Indices

inferredcites →https://doi.org/10.1021/jm8014102openalex-snapshot

Elucidation of Structure−Activity Relationship Pathways in Biological Screening Data

inferredcites →https://doi.org/10.1021/jm900107bopenalex-snapshot

Exploration of Structure−Activity Relationship Determinants in Analogue Series

inferredcites →https://doi.org/10.1021/jm9706426openalex-snapshot

Design and Synthesis of Malonic Acid-Based Inhibitors of Human Neutrophil Collagenase (MMP8)

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Thousands of chemical starting points for antimalarial lead identification

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Molecular Modelling: Principles and Applications

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A Fast k Nearest Neighbor Finding Algorithm Based on the Ordered Partition

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An optimal algorithm for approximate nearest neighbor searching fixed dimensions

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Quantitative Drug Design

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Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics

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