Durrant Lab
- 11 followers
- United States of America
- http://durrantlab.com
- @LabDurrant
Popular repositories
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dimorphite_dl Public
Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, accessible, and modular open-source program for enumerating sma…
Repositories
- deepfrag-app Public
DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such that the resulting extension is also highly complementary to the receptor. The DeepFrag web application is also a useful tool for teaching students about medicinal chemistry and lead optimization.
- autoclickchem Public
AutoClickChem simulates click-chemistry reactions in silico to create large compound libraries for virtual drug screening and streamlined real-world synthesis.
- blendmol Public
BlendMol is a Blender plugin that can easily import VMD 'Visualization State' files. BlendMol empowers scientific researchers and artists by marrying molecular visualization and industry-standard rendering techniques. The plugin works seamlessly with a popular analysis program (VMD).
- gypsum_dl Public
Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3D models. It outputs models with alternate ionization, tautomeric, chiral, cis/trans isomeric, and ring-conformational states.
- POVME Public
POVME2 (POcket Volume MEasurer 2) scans a molecular-dynamics simulation and extracts druggable protein pockets with unique conformations. It is useful because ligand-binding pockets adopt many conformations in response to atomic forces. Characterizing these pocket geometries helps identify those that are particularly amenable to ligand binding.
