标题
Advances in exploring activity cliffs
作者
关键词
-
出版物
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Volume -, Issue -, Pages -
出版商
Springer Science and Business Media LLC
发表日期
2020-05-05
DOI
10.1007/s10822-020-00315-z
参考文献
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。- Systematic Exploration of Activity Cliffs Containing Privileged Substructures
- (2020) Huabin Hu et al. MOLECULAR PHARMACEUTICS
- Experimental Error, Kurtosis, Activity Cliffs, and Methodology: What Limits the Predictivity of Quantitative Structure–Activity Relationship Models?
- (2020) Robert P. Sheridan et al. Journal of Chemical Information and Modeling
- Second-generation activity cliffs identified on the basis of target-set-dependent potency difference criteria
- (2019) Huabin Hu et al. Future Medicinal Chemistry
- Duality of activity cliffs in drug discovery
- (2019) Jürgen Bajorath Expert Opinion on Drug Discovery
- Introducing a new category of activity cliffs with chemical modifications at multiple sites and rationalizing contributions of individual substitutions
- (2019) Dagmar Stumpfe et al. BIOORGANIC & MEDICINAL CHEMISTRY
- Evolving Concept of Activity Cliffs
- (2019) Dagmar Stumpfe et al. ACS Omega
- Off-Pocket Activity Cliffs: A Puzzling Facet of Molecular Recognition
- (2019) Tigran M. Abramyan et al. Journal of Chemical Information and Modeling
- Data structures for computational compound promiscuity analysis and exemplary applications to inhibitors of the human kinome
- (2019) Filip Miljković et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Chiral Cliffs: Investigating the Influence of Chirality on Binding Affinity
- (2018) Nadine Schneider et al. ChemMedChem
- Promiscuity of inhibitors of human protein kinases at varying data confidence levels and test frequencies
- (2017) Dagmar Stumpfe et al. RSC Advances
- Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression
- (2016) Dragos Horvath et al. Journal of Chemical Information and Modeling
- PubChem BioAssay: 2017 update
- (2016) Yanli Wang et al. NUCLEIC ACIDS RESEARCH
- Monitoring global growth of activity cliff information over time and assessing activity cliff frequencies and distributions
- (2015) Dagmar Stumpfe et al. Future Medicinal Chemistry
- Structure-Based Predictions of Activity Cliffs
- (2015) Jarmila Husby et al. Journal of Chemical Information and Modeling
- Analyzing Multitarget Activity Landscapes Using Protein–Ligand Interaction Fingerprints: Interaction Cliffs
- (2015) Oscar Méndez-Lucio et al. Journal of Chemical Information and Modeling
- Activity cliffs and activity cliff generators based on chemotype-related activity landscapes
- (2015) Jaime Pérez-Villanueva et al. MOLECULAR DIVERSITY
- Identification and analysis of the currently available high-confidence three-dimensional activity cliffs
- (2015) Norbert Furtmann et al. RSC Advances
- Composition and Topology of Activity Cliff Clusters Formed by Bioactive Compounds
- (2014) Dagmar Stumpfe et al. Journal of Chemical Information and Modeling
- Prediction of Compound Potency Changes in Matched Molecular Pairs Using Support Vector Regression
- (2014) Antonio de la Vega de León et al. Journal of Chemical Information and Modeling
- Molecular Similarity in Medicinal Chemistry
- (2013) Gerald Maggiora et al. JOURNAL OF MEDICINAL CHEMISTRY
- Recent Progress in Understanding Activity Cliffs and Their Utility in Medicinal Chemistry
- (2013) Dagmar Stumpfe et al. JOURNAL OF MEDICINAL CHEMISTRY
- Matched molecular pairs derived by retrosynthetic fragmentation
- (2013) Antonio de la Vega de León et al. MedChemComm
- Prediction of Activity Cliffs Using Support Vector Machines
- (2012) Kathrin Heikamp et al. Journal of Chemical Information and Modeling
- MMP-Cliffs: Systematic Identification of Activity Cliffs on the Basis of Matched Molecular Pairs
- (2012) Xiaoying Hu et al. Journal of Chemical Information and Modeling
- Exploring Uncharted Territories: Predicting Activity Cliffs in Structure–Activity Landscapes
- (2012) Rajarshi Guha Journal of Chemical Information and Modeling
- Extending the Activity Cliff Concept: Structural Categorization of Activity Cliffs and Systematic Identification of Different Types of Cliffs in the ChEMBL Database
- (2012) Ye Hu et al. Journal of Chemical Information and Modeling
- Exploring Activity Cliffs in Medicinal Chemistry
- (2012) Dagmar Stumpfe et al. JOURNAL OF MEDICINAL CHEMISTRY
- ChEMBL: a large-scale bioactivity database for drug discovery
- (2011) A. Gaulton et al. NUCLEIC ACIDS RESEARCH
- Privileged scaffolds for library design and drug discovery
- (2010) Matthew E Welsch et al. CURRENT OPINION IN CHEMICAL BIOLOGY
- Computationally Efficient Algorithm to Identify Matched Molecular Pairs (MMPs) in Large Data Sets
- (2010) Jameed Hussain et al. Journal of Chemical Information and Modeling
- Extended-Connectivity Fingerprints
- (2010) David Rogers et al. Journal of Chemical Information and Modeling
- Characterization of Activity Landscapes Using 2D and 3D Similarity Methods:Consensus Activity Cliffs
- (2009) Jose L. Medina-Franco et al. Journal of Chemical Information and Modeling
- Structure−Activity Landscape Index: Identifying and Quantifying Activity Cliffs
- (2008) Rajarshi Guha et al. Journal of Chemical Information and Modeling
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