Chiral Cliffs: Investigating the Influence of Chirality on Binding Affinity

scientific article published on 11 June 2018

Chiral Cliffs: Investigating the Influence of Chirality on Binding Affinity is …
instance of (P31):
scholarly articleQ13442814

External links are
P356DOI10.1002/CMDC.201700798
P698PubMed publication ID29749719

P50authorPeter ErtlQ27768873
Nadine SchneiderQ42716411
Richard A LewisQ52109902
Nikolas FechnerQ57046808
P2093author name stringRichard A. Lewis
Nadine Schneider
P2860cites workMMP-Cliffs: systematic identification of activity cliffs on the basis of matched molecular pairsQ83846844
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Identifying Important Risk Factors for Survival in Kidney Graft Failure Patients Using Random Survival ForestsQ22673963
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A shape-based 3-D scaffold hopping method and its application to a bacterial protein-protein interactionQ28237717
The ChEMBL database in 2017Q28584450
On Outliers and Activity Cliffs - Why QSAR Often DisappointsQ28649303
Extended-connectivity fingerprintsQ29616639
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The experimental uncertainty of heterogeneous public K(i) data.Q34285419
Exploring enantioselective molecular recognition mechanisms with chemoinformatic techniquesQ37458489
Numerical descriptors for the characterization of chiral compounds and their applications in modeling biological and toxicological activitiesQ37835337
Extreme Gradient Boosting as a Method for Quantitative Structure-Activity RelationshipsQ39105689
Novel approach for the numerical characterization of molecular chiralityQ44172026
QSAR modeling using chirality descriptors derived from molecular topologyQ44290415
Discovery of 5-arylsulfonamido-3-(pyrrolidin-2-ylmethyl)-1H-indole derivatives as potent, selective 5-HT6 receptor agonists and antagonistsQ45229978
Exploring activity cliffs in medicinal chemistryQ45252879
Effect of Chirality on Common in Vitro Experiments: An Enantiomeric Pair AnalysisQ46224329
Chemical substitutions that introduce activity cliffs across different compound classes and biological targetsQ46321743
Extending the activity cliff concept: structural categorization of activity cliffs and systematic identification of different types of cliffs in the ChEMBL databaseQ47424016
Systematic identification and classification of three-dimensional activity cliffsQ47736101
Glossary of terms used in medicinal chemistry (IUPAC Recommendations 1998)Q54260077
Recent progress in understanding activity cliffs and their utility in medicinal chemistry.Q55057337
Structure Modification in Chemical DatabasesQ56001329
A Coefficient of Agreement for Nominal ScalesQ57167717
Novel chirality descriptors derived from molecular topologyQ73508134
P433issue13
P921main subjectchiralityQ214514
molecular medicineQ3523816
P304page(s)1315-1324
P577publication date2018-06-11
P1433published inChemMedChemQ2962252
P1476titleChiral Cliffs: Investigating the Influence of Chirality on Binding Affinity
P478volume13

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cites work (P2860)
Q64062455Binding mode information improves fragment docking
Q90139000Evolving Concept of Activity Cliffs
Q90124105New Workflow for QSAR Model Development from Small Data Sets: Small Dataset Curator and Small Dataset Modeler. Integration of Data Curation, Exhaustive Double Cross-Validation, and a Set of Optimal Model Selection Techniques

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