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References from Machine learning-guided discovery of a novel natural CDK7 inhibitor for triple-negative breast cancer. Local targets link to admitted publications; unresolved targets remain external evidence.
Universal molecular fingerprint highlighter: An interactive visualization platform for explainable cheminformatics and QSAR model interpretation
10.1016/j.insi.2026.100280 · 2026 · External reference
Machine Learning-Driven Discovery of Marine-Derived LasR Inhibitors on Pseudomonas aeruginosa to Combat Antimicrobial Resistance
10.1016/j.jics.2026.102696 · 2026 · External reference
The Protein Data Bank
10.1093/nar/28.1.235 · 2000 · External reference
Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field
10.1021/acs.jctc.3c00039 · 2023 · External reference
Random forests
10.1023/a:1010933404324 · 2001 · External reference
The rise of deep learning in drug discovery
10.1016/j.drudis.2018.01.039 · 2018 · External reference
XGBoost: a scalable tree boosting system
2016 · External reference
CDK7 inhibition suppresses super-enhancer-linked oncogenic transcription in MYCN-driven cancer
10.1016/j.cell.2014.10.024 · 2014 · External reference
OpenMM 7: rapid development of high performance algorithms for molecular dynamics
10.1371/journal.pcbi.1005659 · 2017 · External reference
Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties
10.1021/jm000942e · 2000 · External reference
A novel cyclin associates with MO15/CDK7 to form the CDK-activating kinase
10.1016/0092-8674(94)90535-5 · 1994 · External reference
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
10.1517/17460441.2015.1032936 · 2015 · External reference
and M. Baggetta, BindingDB in 2015: a public database for medicinal chemistry, computational chemistry and systems pharmacology.
10.1093/nar/gkv1072 · 2016 · External reference
Unresolved reference
2023 · External reference
Design, graph theoretical analysis, density functional theories, in silico modeling, synthesis, characterization and biological activities of novel thiazole fused compounds
10.1002/ddr.21460 · 2018 · External reference
Hallmarks of cancer: the next generation
10.1016/j.cell.2011.02.013 · 2011 · External reference
Machine learning-driven drug repurposing for HER2-positive breast cancer
2026 · External reference
Discovery and Characterization of SY-1365, a Selective, Covalent Inhibitor of CDK7
10.1158/0008-5472.can-19-0119 · 2019 · External reference
LightGBM: a highly efficient gradient boosting decision tree
2017 · External reference
Machine learning guided virtual screening of FDA approved drugs targeting GSK-3beta in Alzheimer disease
10.1038/s41598-025-28605-2 · 2025 · External reference
Targeting transcription regulation in cancer with a covalent CDK7 inhibitor
10.1038/nature13393 · 2014 · External reference
Unresolved reference
External reference
Virtual screening strategies in drug discovery: a critical review
10.2174/09298673113209990001 · 2013 · External reference
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
10.1016/s0169-409x(00)00129-0 · 2001 · External reference
ff14SB: improving the accuracy of protein side chain and backbone parameters from ff99SB
10.1021/acs.jctc.5b00255 · 2015 · External reference
Discovery of SY-5609: A Selective, Noncovalent Inhibitor of CDK7
10.1021/acs.jmedchem.1c01171 · 2022 · External reference
MDTraj: a modern open library for the analysis of molecular dynamics trajectories
10.1016/j.bpj.2015.08.015 · 2015 · External reference
ChEMBL: towards direct deposition of bioassay data
10.1093/nar/gky1075 · 2019 · External reference
MMPBSA.py: an efficient program for end-state free energy calculations
10.1021/ct300418h · 2012 · External reference
Mordred: a molecular descriptor calculator
10.1186/s13321-018-0258-y · 2018 · External reference
AutoDock4 and AutoDockTools4: automated docking with selective receptor flexibility
10.1002/jcc.21256 · 2009 · External reference
ICEC0942, an orally bioavailable selective inhibitor of CDK7 for cancer treatment
10.1158/1535-7163.mct-16-0847 · 2018 · External reference
CatBoost: unbiased boosting with categorical features
2018 · External reference
Extended-connectivity fingerprints
10.1021/ci100050t · 2010 · External reference
Cancer statistics, 2023
2023 · External reference
COCONUT online: collection of open natural products database
10.1186/s13321-020-00478-9 · 2021 · External reference
A review on Artificial Intelligence Approaches and Rational approaches in Drug Discovery
2023 · External reference
Global cancer statistics 2020: GLOBOCAN estimates of incidence and mortality worldwide for 36 cancers in 185 countries
2021 · External reference
Success stories: impactful applications of cancer biomarkers
10.1016/b978-0-443-29279-8.00015-6 · 2025 · External reference
AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
10.1002/jcc.21334 · 2010 · External reference
Applications of machine learning in drug discovery and development
10.1038/s41573-019-0024-5 · 2019 · External reference
Rational design of pyrazole-chalcone congeners via enumeration: insights from molecular docking, MM-GBSA, pharmacophore modelling, MD simulations and DFT calculations
2026 · External reference
Recent advances in development of CDK7 inhibitors and their clinical trials: a narrative review
10.21037/tcr-2025-81 · 2025 · External reference
