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gnina — Vecura
gnina
gnina is a molecular docking program with integrated support for scoring and optimizing ligands using Convolutional Neural Networks. It is a fork of smina (itself a fork of AutoDock Vina) with CNN-based scoring and pose refinement.
Click or drag & drop .sdf,.mol,.mol2 files here0/100
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Allow chosen receptor sidechains to rotate during docking (slower, more accurate).
Form a covalent bond between a specified receptor atom and a ligand atom (e.g. Michael addition to Cys).
Upload a target PDB above to choose a chain.
Upload or fetch a receptor above to list its heteroatoms.
Configure input settings on the left, then click "Run"