Virtual screening approach for fragments selection and merging to lead-like compounds
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Aug 20, 2021 - Python
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kinase-inhibitors
Here are 8 public repositories matching this topic...
Data and analysis scripts used in Predicting resistance of clinical Abl mutations to targeted kinase inhibitors using alchemical free-energy calculations
molecular-dynamics molecular-dynamics-simulation drug-discovery drug-repurposing kinase-activity-predictions biotechnology drug-protein-interactions drug-resistance free-energy-perturbation kinases mmgbsa kinase-inhibitors
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Apr 25, 2018
A single-file, browser-based chemical data platform for medicinal chemistry — SAR, ADME, MPO, kinase selectivity, AI/ML
drug-discovery rdkit mpo sar qsar adme kinase-inhibitors medicinal-chemistry cheminformatics-and-compchem openchemlib
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Jun 21, 2026 - HTML
Curated cheminformatics analysis of mutant-selective and covalent EGFR inhibitors using ChEMBL bioactivity data, RDKit descriptors, mutation-context labelling, warhead annotation and scaffold analysis.
python cheminformatics jupyter-notebook drug-discovery rdkit chembl egfr kinase-inhibitors medicinal-chemistry bioactivity-data scaffold-analysis covalent-inhibitors
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Jun 16, 2026 - Jupyter Notebook
AI-driven de novo drug discovery: LLM-in-the-loop molecular design + Vina docking + MM-GBSA + MD on EGFR T790M/L858R. Runs on a laptop, no commercial software.
openmm computational-chemistry drug-discovery rdkit schrodinger egfr molecular-docking kinase-inhibitors autodock-vina de-novo-design medicinal-chemistry large-language-models claude-api ai-drug-discovery mm-gbsa
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Jun 9, 2026 - HTML
⚡ A repository containing research outputs from my computational chemistry Honours project.
quantum-mechanics molecular-dynamics molecular-dynamics-simulation drug-discovery quantum-chemistry drug-design molecular-biology molecular-modeling kinase covalent-ligand kinase-inhibitors molecular-modelling covalent-drug cyanoacrylamide brutons-tyrosine-kinase
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Jun 25, 2026 - Python
Deep Learning solution to predict kinase inhibitor selectivity using ProteinBERT embeddings and RDKit fingerprints. 2nd Place at PharmaHacks 2025.
machine-learning bioinformatics pytorch drug-discovery rdkit kinase-inhibitors protein-language-model
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Nov 23, 2025 - Jupyter Notebook
Transfer learning computer vision for domain-specific drug-kinase assignment
computer-vision drug-discovery image-classification drug-repurposing transfer-learning high-throughput multimodal multimodal-deep-learning self-supervised-learning kinase-inhibitors image-vision medicinal-chemistry drug-screening
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Aug 24, 2026 - Python
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