AI-Driven-Drug-Discovery-for-EGFR-TKI-Resistance-in-NSCLC-Using-Dual-SMILES-Models
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Updated
Jul 23, 2026 - Python
AI-Driven-Drug-Discovery-for-EGFR-TKI-Resistance-in-NSCLC-Using-Dual-SMILES-Models
This model simulates the 2D cross-sectional growth of a cancer spheroid with heterozygous EGFR mutation using an agent-based modelling (ABM) approach implemented in Chaste. Each cell is represented as an individual agent with defined rules governing proliferation, adhesion, and spatial organisation.
Plasma cell-free DNA hydroxymethylomes discriminate disease state in EGFR-mutant non-small cell lung cancer.
Computational docking project of EGFR wildtype and clinically relevant mutants (L858R, T790M, Exon20ins) with first-, second-, and third-generation TKIs. Includes automated data fetching, preprocessing, docking with AutoDock Vina, and statistical analysis of binding affinities.
Exploratory Python analysis of laboratory trends during Carboplatin, Pemetrexed and Amivantamab treatment in EGFR exon 20 insertion-mutated NSCLC.
3rd generation egfr ligand core and fragment exchange generator to target resistant mutations
ligand protein binding through docking for mutant specific biomarkers in egfr inhibiotrs in lung cancer
GraphEGFR source codes and datasets
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