ArticleInternational journal of molecular sciences2023
CLC-Pred 2.0: A Freely Available Web Application for In Silico Prediction of Human Cell Line Cytotoxicity and Molecular Mechanisms of Action for Druglike Compounds.
Article in International journal of molecular sciences, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 33 papers.
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Who cites it
33 citing papers in PubMed.
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- Pristimerin Suppresses Janus Kinase/Signal Transducers and Activators of Transcription Oncogenic Signaling To Drive Mitochondrial and Caspase-Dependent Apoptosis in Multiple Myeloma.ACS pharmacology & translational science · 2026Article
- CLC-Pred Synergy: Web Application for Predicting Pairwise Drug Combinations with Synergistic Activity Against NCI60 Cancer Cell Lines.International journal of molecular sciences · 2026Article
- Ouabain exerts protective effects on SH-SY5Y cells upon Zika virus infection.Virology journal · 2026Article
- Rapid screening of potent and mechanistically insightful repurposable anticancer drugs targeting EGFR for non-small cell lung cancer: machine learning-aided and structure-guided approach.Molecular diversity · 2026Article
- Article
- Epiafzelechin, a Flavanol, Regulates Lipid Homeostasis Through Modulation of HMGCR, PCSK9, and PPAR-Cardiovascular therapeutics · 2026Article
- Targeting IDH-driven Oncometabolism in glioblastoma: a computational approach for the identification of potential inhibitors.Frontiers in bioinformatics · 2026Article
- QSAR Modeling for Predicting ICInternational journal of molecular sciences · 2025Article
- Evaluation of selected indigenous spices- and herbs-derived small molecules as potential inhibitors of SREBP and its implications for breast cancer using MD simulations and MMPBSA calculations.Molecular diversity · 2025Article
- Computational Phenotypic Drug Discovery for Anticancer Chemotherapy: PTML Modeling of Multi-Cell Inhibitors of Colorectal Cancer Cell Lines.International journal of molecular sciences · 2025Article
- New Dihalogenated Derivatives of Condensed Benzimidazole Diones Promotes Cancer Cell Death Through Regulating STAT3/HK2 Axis/Pathway.Molecules (Basel, Switzerland) · 2025Article
- In Silico Study About Substituent Effects, Electronic Properties, and the Biological Potential of 1,3-Butadiene Analogues.International journal of molecular sciences · 2025Article
- Functionalized Indolizines as Potential Anticancer Agents: Synthetic, Biological and In Silico Investigations.International journal of molecular sciences · 2025Article
- Repurposing Nirmatrelvir for Hepatocellular Carcinoma: Network Pharmacology and Molecular Dynamics Simulations Identify HDAC3 as a Key Molecular Target.Pharmaceuticals (Basel, Switzerland) · 2025Article
- Synthesis of Novel Tetra-Substituted Pyrazole Derivatives Using Microwave Irradiation and Their Anti-Leukemic Activity Against Jurkat Cells.Molecules (Basel, Switzerland) · 2025Article
- Perturbation-Theory Machine Learning for Multi-Target Drug Discovery in Modern Anticancer Research.Current issues in molecular biology · 2025Review
- Predictions of the Biological Effects of the Main Components of Tarragon Essential Oil.International journal of molecular sciences · 2025Article
- Article
Corrections and comments
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Authors and funding
11 authors.
Funding
Abstract
In vitro cell-line cytotoxicity is widely used in the experimental studies of potential antineoplastic agents and evaluation of safety in drug discovery. In silico estimation of cytotoxicity against hundreds of tumor cell lines and dozens of normal cell lines considerably reduces the time and costs of drug development and the assessment of new pharmaceutical agent perspectives. In 2018, we developed the first freely available web application (CLC-Pred) for the qualitative prediction of cytotoxicity against 278 tumor and 27 normal cell lines based on structural formulas of 59,882 compounds. Here, we present a new version of this web application: CLC-Pred 2.0. It also employs the PASS (Prediction of Activity Spectra for Substance) approach based on substructural atom centric MNA descriptors and a Bayesian algorithm. CLC-Pred 2.0 provides three types of qualitative prediction: (1) cytotoxicity against 391 tumor and 47 normal human cell lines based on ChEMBL and PubChem data (128,545 structures) with a mean accuracy of prediction (AUC), calculated by the leave-one-out (LOO CV) and the 20-fold cross-validation (20F CV) procedures, of 0.925 and 0.923, respectively; (2) cytotoxicity against an NCI60 tumor cell-line panel based on the Developmental Therapeutics Program's NCI60 data (22,726 structures) with different thresholds of IG
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.