相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Exploring SAR Continuity in the Vicinity of Activity Cliffs
Vigneshwaran Namasivayam et al.
CHEMICAL BIOLOGY & DRUG DESIGN (2012)
Directed R-Group Combination Graph: A Methodology To Uncover Structure-Activity Relationship Patterns in a Series of Analogues
Anne Mai Wassermann et al.
JOURNAL OF MEDICINAL CHEMISTRY (2012)
Mechanism-based bipartite matching molecular series graphs to identify structural modifications of receptor ligands that lead to mechanism hopping
Preeti Iyer et al.
MEDCHEMCOMM (2012)
Methods for SAR visualization
Dagmar Stumpfe et al.
RSC ADVANCES (2012)
Neighborhood-Preserving Visualization of Adaptive Structure-Activity Landscapes: Application to Drug Discovery
Michael Reutlinger et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2011)
Representation of Multi-Target Activity Landscapes Through Target Pair-Based Compound Encoding in Self-Organizing Maps
Preeti Iyer et al.
CHEMICAL BIOLOGY & DRUG DESIGN (2011)
Design of Multitarget Activity Landscapes That Capture Hierarchical Activity Cliff Distributions
Dilyana Dimova et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
SAR Monitoring of Evolving Compound Data Sets Using Activity Landscapes
Preeti Iyer et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
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
Preeti Iyer et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
Consensus Models of Activity Landscapes with Multiple Chemical, Conformer, and Property Representations
Austin B. Yongye et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
From Activity Cliffs to Activity Ridges: Informative Data Structures for SAR Analysis
Martin Vogt et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
Local Structural Changes, Global Data Views: Graphical Substructure-Activity Relationship Trailing
Mathias Wawer et al.
JOURNAL OF MEDICINAL CHEMISTRY (2011)
Comparison of two- and three-dimensional activity landscape representations for different compound data sets
Preeti Iyer et al.
MEDCHEMCOMM (2011)
Structure-activity relationships of benzimidazole derivatives as antiparasitic agents: Dual activity-difference (DAD) maps
Jaime Perez-Villanueva et al.
MEDCHEMCOMM (2011)
Extracting SAR Information from a Large Collection of Anti-Malarial Screening Hits by NSG-SPT Analysis
Mathias Wawer et al.
ACS MEDICINAL CHEMISTRY LETTERS (2011)
Similarity searching
Dagmar Stumpfe et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)
Computational Analysis of Multi-target Structure-Activity Relationships to Derive Preference Orders for Chemical Modifications toward Target Selectivity
Anne Mai Wassermann et al.
CHEMMEDCHEM (2010)
Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation
Hanna Geppert et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
SARANEA: A Freely Available Program To Mine Structure-Activity and Structure-Selectivity Relationship Information in Compound Data Sets
Eugen Lounkine et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
Similarity-Potency Trees: A Method to Search for SAR Information in Compound Data Sets and Derive SAR Rules
Mathias Wawer et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
Rationalizing Three-Dimensional Activity Landscapes and the Influence of Molecular Representations on Landscape Topology and the Formation of Activity Cliffs
Lisa Peltason et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
Activity Landscape Representations for Structure-Activity Relationship Analysis
Anne Mai Wassermann et al.
JOURNAL OF MEDICINAL CHEMISTRY (2010)
Three-Dimensional Pharmacophore Methods in Drug Discovery
Andrew R. Leach et al.
JOURNAL OF MEDICINAL CHEMISTRY (2010)
From Structure-Activity to Structure-Selectivity Relationships: Quantitative Assessment, Selectivity Cliffs, and Key Compounds
Lisa Peltason et al.
CHEMMEDCHEM (2009)
Navigating structure-activity landscapes
Juergen Bajorath et al.
DRUG DISCOVERY TODAY (2009)
Systematic computational analysis of structure activity relationships: concepts, challenges and recent advances
Lisa Peltason et al.
FUTURE MEDICINAL CHEMISTRY (2009)
Exploration of Structure-Activity Relationship Determinants in Analogue Series
Lisa Peltason et al.
JOURNAL OF MEDICINAL CHEMISTRY (2009)
Structure-activity landscape index: Identifying and quantifying activity cliffs
Rajarshi Guha et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2008)
Structure-activity relationship anatomy by network-like similarity graphs and local structure-activity relationship indices
Mathias Wawer et al.
JOURNAL OF MEDICINAL CHEMISTRY (2008)
SAR maps: A new SAR visualization technique for medicinal chemists
Dimitris K. Agrafiotis et al.
JOURNAL OF MEDICINAL CHEMISTRY (2007)
SAR index: Quantifying the nature of structure - Activity relationships
Lisa Peltason et al.
JOURNAL OF MEDICINAL CHEMISTRY (2007)
Molecular similarity analysis uncovers heterogeneous structure-activity relationships and variable activity landscapes
Lisa Peltason et al.
CHEMISTRY & BIOLOGY (2007)
Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches
Hanna Eckert et al.
DRUG DISCOVERY TODAY (2007)
3-D Pharmacophores in drug discovery
JS Mason et al.
CURRENT PHARMACEUTICAL DESIGN (2001)