Research graph
References from Do property cliffs exist? A conceptual analysis of structural changes and molecular properties. Local targets link to admitted publications; unresolved targets remain external evidence.
Corrosion inhibition of carbon steel in neutral chloride solutions using salts of primary bile acids
10.1021/acsomega.4c06362 · 2024 · External reference
Blue phosphorene bilayer is a two-dimensional metal -- and an unambiguous classification scheme for buckled hexagonal bilayers
10.1103/physrevlett.125.196401 · 2020 · External reference
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Allosteric modulation as a unifying mechanism for receptor function and regulation
10.1016/j.cell.2016.08.015 · 2016 · External reference
G protein-coupled receptor allosterism and complexing
10.1124/pr.54.2.323 · 2002 · External reference
Activity cliffs in drug discovery: Dr jekyll or Mr hyde?
10.1016/j.drudis.2014.02.003 · 2014 · External reference
Physicochemical properties
2023 · External reference
Advances in activity cliff research
10.1002/minf.201600023 · 2016 · External reference
10.1021/jm000942e
10.1021/jm000942e · External reference
Hydrophobicity: is LogP(o/w) more than the sum of its parts?
10.1016/s0223-5234(00)00167-7 · 2000 · External reference
Thalidomide
10.1016/s0140-6736(04)16308-3 · 2004 · External reference
Identification and analysis of the currently available high-confidence three-dimensional activity cliffs
10.1039/c5ra01730k · 2015 · External reference
Atomic physicochemical parameters for three-dimensional structure-directed quantitative structure-activity relationships I. Partition coefficients as a measure of hydrophobicity
10.1002/jcc.540070419 · 1986 · External reference
Atomic physicochemical parameters for three-dimensional-structure-directed quantitative structure-activity relationships. 2. Modeling dispersive and hydrophobic interactions
10.1021/ci00053a005 · 1987 · External reference
Triazoles in medicinal chemistry: physicochemical properties, bioisosterism, and application
10.1021/acs.jmedchem.4c00652 · 2024 · External reference
Structure--activity landscape index: identifying and quantifying activity cliffs
10.1021/ci7004093 · 2008 · External reference
Deaggregation and crystallization inhibition by small amount of polymer addition for a Co-Amorphous curcumin-magnolol system
10.3390/pharmaceutics13101725 · 2021 · External reference
Activity cliffs produced by single-atom modification of active compounds: systematic identification and rationalization based on X-ray structures
10.1016/j.ejmech.2020.112846 · 2020 · External reference
Molecular scaffolds with high propensity to form multi-target activity cliffs
10.1021/ci100059q · 2010 · External reference
Systematic identification and classification of three-dimensional activity cliffs
10.1021/ci300158v · 2012 · External reference
Biased signaling as allosteric probe dependence
10.1016/j.cellsig.2020.109844 · 2021 · External reference
Thermodynamic data remain a hot tip for decoding binding affinity and water impact on protein–ligand complex formation to assist lead optimization
10.1021/acs.jmedchem.5c03100 · 2026 · External reference
Upgrading reliability in molecular property prediction by robust quantification of uncertainty from machine learning models
10.1021/acs.jcim.5c00464 · 2025 · External reference
Synthesis of esters from aldehydes or carboxylic acids with dichloromethane, dichloroethane or dichloropropane under mild conditions
10.1039/c3ra43615b · 2013 · External reference
BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities
10.1093/nar/gkl999 · 2007 · External reference
Structure–property associations: breaking paradigms for linking chemical structures and biological properties in drug discovery
10.1002/cmdc.202500847 · 2026 · External reference
Computational QSAR study of novel 2-aminothiazol-4(5H)-one derivatives as 11β‐HSD1 inhibitors
10.1007/s10822-025-00648-7 · 2025 · External reference
On outliers and activity cliffs why QSAR often disappoints
10.1021/ci060117s · 2006 · External reference
Calculation of Molecular Lipophilicity
10.1002/jps.21494 · 2009 · External reference
Activity cliffs: facts or artifacts?
10.1111/cbdd.12115 · 2013 · External reference
Binding of small-molecule ligands to proteins: what you see is not always what you get
10.1016/j.str.2009.02.010 · 2009 · External reference
Simple method of calculating octanol/water partition coefficient
10.1248/cpb.40.127 · 1992 · External reference
Revisiting the formation mechanism of 1,3,4-Oxadiazole-2(3H)-ones from hydrazonyl chloride and carbon dioxide
10.1021/acs.joc.8b01676 · 2018 · External reference
Revisiting the formation mechanism of diarylamines via smiles rearrangement
10.1002/poc.4427 · 2022 · External reference
Unresolved reference
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C3H8O2 isomers: insights into potential interstellar species
10.1021/acs.jpca.4c04804 · 2024 · External reference
Disruptions in bioactivity driven by dose: a challenge for drug discovery
10.1016/j.drudis.2025.104472 · 2025 · External reference
On the unpredictability of odor
10.1002/anie.200600782 · 2006 · External reference
Exploring activity cliffs in medicinal chemistry
10.1021/jm201706b · External reference
Frequency of occurrence and potency range distribution of activity cliffs in bioactive compounds
10.1021/ci300288f · External reference
Recent progress in understanding activity cliffs and their utility in medicinal chemistry
10.1021/jm401120g · 2014 · External reference
Advances in exploring activity cliffs
10.1007/s10822-020-00315-z · 2020 · External reference
Application of associative neural networks for prediction of lipophilicity in ALOGPS 2.1 program
10.1021/ci025515j · 2002 · External reference
Novel 1-Hydroxyazole bioisosteres of glutamic acid. Synthesis, protolytic properties, and
10.1021/jm010303j · 2001 · External reference
Toward predictive models of biased agonists of the mu opioid receptor
10.1021/acs.biochem.4c00885 · 2025 · External reference
Electronic transport in antiaromatic molecules
10.1039/d5cp04450b · 2026 · External reference
Fluorination of 3-(3-(piperidin-1-yl)propyl)indoles and 3-(3-(piperazin-1-yl)propyl)indoles gives selective human 5-HT1D receptor ligands with improved pharmacokinetic profiles
1999 · External reference
Prediction of physicochemical parameters by atomic contributions
1999 · External reference
Modulating the stacking model of covalent organic framework isomers with different generation efficiencies of reactive oxygen species
10.1021/acsami.1c03170 · 2021 · External reference
Interpretable quantitative structure–activity relationship (QSAR) for identification of potent antifungal activity agents towards Candida albicans ATCC 2091
10.1007/s11030-025-11404-2 · 2025 · External reference
The ChEMBL database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods
10.1093/nar/gkad1004 · 2024 · External reference
