💻 Software & Environment Setup
Drug Discovery & Pharmaceutical Sciences
The computational toolchain and environment used throughout AI in Drug Discovery: Introduction.
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# Recommended conda environmentconda create -n dstc_env python=3.11 -yconda activate dstc_envpip install rdkit-pypi openmm mdanalysis prodyAutoDock Vina
Molecular docking & virtual screening
Molecular docking & virtual screening
GROMACS
Molecular-dynamics simulation
Molecular-dynamics simulation
RDKit
Cheminformatics & descriptor calculation
Cheminformatics & descriptor calculation
PyMOL
Structure visualisation & figures
Structure visualisation & figures
Supported OS: Linux (Ubuntu 22.04+), macOS, or Windows via WSL2.
Hardware: 16 GB RAM minimum; a CUDA GPU helps for deep-learning modules.
Earn government-registered certification in AI in Drug Discovery: Introduction
e-Certificate and e-Marksheet issued on successful completion.
