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1. aidockflow aidockflow Public

   AiDockFlow is a fully‑automated, configuration‑driven virtual‑screening pipeline. A single YAML/JSON file controls every run (target protein ID, structure source, docking engine, compound library, …

   Python

2. aizynthfinder-seq2seq-transformer aizynthfinder-seq2seq-transformer Public

   Research project and literature review focused on integrating SMILES-based retrosynthesis using sequence-to-sequence (Seq2Seq) and transformer models into AstraZeneca’s AiZynthFinder retrosynthetic…

   Python 1

3. paper-qa-chemistry paper-qa-chemistry Public

   Extends the Paper QA package for use with the author's Zotero database papers in organic chemistry, drug discovery & development, cheminformatics and the applications of machine learning to these a…

   Python

4. machine-learning-in-drug-discovery machine-learning-in-drug-discovery Public

   Literature review exploring the intersection of molecular representations, cheminformatics, and machine learning within the field of chemistry. Each section is supplemented with case studies presen…

   Jupyter Notebook

5. gromacs-tutorials gromacs-tutorials Public

   Introductory GROMACS project that sets up the topology, energy minimisation, NVT and NPT equilibration and molecular dynamics simulation of the small protein 'Coagulation Factor Xa' in ionised water.

   Jupyter Notebook

6. lammps-tutorials lammps-tutorials Public

   Introductory LAMMPS project based on the tutorials authored by Simon Gravelle. The tutorial topics include the simple simulation of a Lennard-Jones fluid, deformation of a carbon nanotube, and the …

   Jupyter Notebook