Publication: In silico fragment-based drug design with SEED
In silico fragment-based drug design with SEED
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Marchand, J.-R., & Caflisch, A. (2018). In silico fragment-based drug design with SEED. European Journal of Medicinal Chemistry, 156, 907–917. https://doi.org/10.1016/j.ejmech.2018.07.042
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Abstract
We report on two fragment-based drug design protocols, SEED2XR and ALTA, which start by high-throughput docking. SEED2XR is a two-stage protocol for fragment-based drug design. The first stage is in silico and consists of the automatic docking of 10-10 fragments using SEED, which requires about 1 s per fragment. SEED is a docking software developed specifically for fragment docking and binding energy evaluation by a force field with implicit solvent. In the second stage of SEED2XR, the 10-10 fragments with the most favorable predicted
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- Marchand, Jean-Rémy
- Caflisch, Amedeo
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Marchand, J.-R., & Caflisch, A. (2018). In silico fragment-based drug design with SEED. European Journal of Medicinal Chemistry, 156, 907–917. https://doi.org/10.1016/j.ejmech.2018.07.042
