scholarly journals Rationalizing Promiscuity Cliffs

ChemMedChem ◽  
2017 ◽  
Vol 13 (6) ◽  
pp. 490-494 ◽  
Author(s):  
Dilyana Dimova ◽  
Jürgen Bajorath
Keyword(s):  
Promiscuity Cliffs

scholarly journals Data structures for compound promiscuity analysis: promiscuity cliffs, pathways and promiscuity hubs formed by inhibitors of the human kinome

2019 ◽  
Vol 5 (7) ◽  
pp. FSO404 ◽  
Author(s):  
Filip Miljković ◽  
Jürgen Bajorath
Keyword(s):  
Data Structures ◽  
Rapid Growth ◽  
Chemical Biology ◽  
Medicinal Chemistry ◽  
Kinase Inhibitor ◽  
Large Collection ◽  
Data Sparseness ◽  
Compound Promiscuity ◽  
Human Kinome ◽  
Promiscuity Cliffs

Aim: A large collection of promiscuity cliffs (PCs), PC pathways (PCPs) and promiscuity hubs (PHs) formed by inhibitors of human kinases is made freely available. Methodology: Inhibitor PCs were systematically identified and organized in network representations, from which PCPs were extracted. PH compounds were classified and their neighborhoods analyzed. Data & exemplary results: Nearly 16,000 PCs covering the human kinome were identified, which yielded more than 600 PC clusters and 8900 PCPs. Moreover, 520 PHs were obtained. Limitations & next steps: PC and PCP data structures capture structure–promiscuity relationships. Promiscuity assessment is also affected by data sparseness. Given the rapid growth of kinase inhibitor data, the relevance of PC/PCP/PH information for medicinal chemistry and chemical biology applications will further increase.

scholarly journals Prediction of Promiscuity Cliffs Using Machine Learning

2020 ◽  
Vol 40 (1) ◽  
pp. 2000196
Author(s):  
Thomas Blaschke ◽  
Christian Feldmann ◽  
Jürgen Bajorath
Keyword(s):  
Machine Learning ◽  
Promiscuity Cliffs

scholarly journals From activity cliffs to promiscuity cliffs

2017 ◽  
Vol 3 (4) ◽  
pp. FSO227 ◽  
Author(s):  
Jürgen Bajorath
Keyword(s):  
Activity Cliffs ◽  
Promiscuity Cliffs

scholarly journals Identification and analysis of promiscuity cliffs formed by bioactive compounds and experimental implications

RSC Advances ◽  
2017 ◽  
Vol 7 (1) ◽  
pp. 58-66 ◽  
Author(s):  
Dilyana Dimova ◽  
Erik Gilberg ◽  
Jürgen Bajorath
Keyword(s):  
Bioactive Compounds ◽  
Promiscuity Cliffs

For three promiscuity cliffs (enclosed), cliff compounds, their promiscuity degrees (PDs), and color-coded substitution sites are shown. Comparison of these cliffs suggests the design of a new analog to further explore promiscuity.

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