Virtual screening approach for fragments selection and merging to lead-like compounds
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Updated
Aug 20, 2021 - Python
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kinase-inhibitors
Here are 3 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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Updated
Apr 25, 2018
⚡ 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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Updated
Sep 13, 2023 - Python
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