Conformational Design in Drug Discovery 2024 Conference

20 February 202420 February 2024 chris

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@macinchem.bsky.social 3 days

AlvaSketcher has been updated to include R-group support macinchem.org/2026/09/12/a...
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@macinchem.bsky.social 4 days

mlxmolkit updated

mlxmolkit is a GPU-accelerated molecular toolkit using MLX on Apple Silicon, it is a port of nvMolKit that uses Cuda. It now includes AreaWhat it doesEntry pointConformersDrop-in for RDKit EmbedMolecules:...

https://macinchem.org/2026/09/23/mlxmolkit-updated-2/
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@macinchem.bsky.social 1 week

ChemDoodle Update

ChemDoodle 2D has been updated. The main focus is expanded support for inorganic compounds and complexes, including haptic bonds and multi-center attachments, their use in formula and mass calculations,...

https://macinchem.org/2026/09/20/chemdoodle-update/
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@macinchem.bsky.social 2 weeks

AlvaSketcher

There a number of chemical drawing packages around that range from lightweight apps for providing structure input to database searches to large fully features packages designed to provide publication...
View post by on Bluesky

@macinchem.bsky.social 3 weeks

dock-postprocess

This looks very useful. dock-postprocess is an open-source structure-based drug design toolkit for standardizing docking results and carrying them through restrained OpenMM minimization, pose QC, protein-ligand...

https://macinchem.org/2026/09/07/dock-postprocess/

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