Integration of Phenotypic Drug Efficacy and Molecular Chemogenomics Data

GK Kanev - 2024 - research.vu.nl
This thesis thoroughly analyzed the sequence, structure, and molecular interactions of the
two major classes of protein kinases-eukaryotic and atypical. This analysis was intended to …

Leveraging diverse data modalities to study kinase inhibitor polypharmacology

C Liu - 2021 - search.proquest.com
Kinases constitute a popular class of drug targets and to date over 60 kinase inhibitors have
been approved for clinical use by the US Food and Drug Administration (FDA). Despite the …

AiKPro: deep learning model for kinome-wide bioactivity profiling using structure-based sequence alignments and molecular 3D conformer ensemble descriptors

H Park, S Hong, M Lee, S Kang, R Brahma, KH Cho… - Scientific Reports, 2023 - nature.com
The discovery of selective and potent kinase inhibitors is crucial for the treatment of various
diseases, but the process is challenging due to the high structural similarity among kinases …

Chemogenomic analysis of the druggable kinome and its application to repositioning and lead identification studies

B Ravikumar, S Timonen, Z Alam, E Parri… - Cell chemical …, 2019 - cell.com
Owing to the intrinsic polypharmacological nature of most small-molecule kinase inhibitors,
there is a need for computational models that enable systematic exploration of the …

A broad activity screen in support of a chemogenomic map for kinase signaling research and drug discovery

Y Gao, S Davies, M Augustin, KJ Harvey - Cancer Research, 2012 - AACR
Since protein kinases play a fundamental role in cell signaling, especially as components of
critical growth and differentiation pathways linked to cancer, kinase inhibitors have been …

Crowdsourced mapping of unexplored target space of kinase inhibitors

A Cichońska, B Ravikumar, RJ Allaway, F Wan… - Nature …, 2021 - nature.com
Despite decades of intensive search for compounds that modulate the activity of particular
protein targets, a large proportion of the human kinome remains as yet undrugged. Effective …

Computational analysis of kinase inhibitors identifies promiscuity cliffs across the human kinome

F Miljković, J Bajorath - ACS Omega, 2018 - ACS Publications
Kinase inhibitors are high-priority drug candidates for a variety of therapeutic applications.
Accordingly, there has been a rapid growth in the number of kinase inhibitors and volumes …

Kinome-wide activity modeling from diverse public high-quality data sets

SC Schürer, SM Muskal - Journal of chemical information and …, 2013 - ACS Publications
Large corpora of kinase small molecule inhibitor data are accessible to public sector
research from thousands of journal article and patent publications. These data have been …

[PDF][PDF] Chemoinformatics-Driven Approaches for Kinase Drug Discovery

F Miljković - 2020 - researchgate.net
Given their importance for the majority of cell physiology processes, protein kinases are
among the most extensively studied protein targets in drug discovery. Inappropriate …

Profiling prediction of kinase inhibitors: toward the virtual assay

B Merget, S Turk, S Eid, F Rippmann… - Journal of medicinal …, 2017 - ACS Publications
Kinome-wide screening would have the advantage of providing structure–activity
relationships against hundreds of targets simultaneously. Here, we report the generation of …