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Computational chemistry, molecular design and AI-assisted pharmaceutical discovery.
共匹配到 15 款工具 · 本页显示第 1 页中的 15 款. 筛选条件将在整个目录中生效。
Research AI model / method · Research code or publication
Diffusion-based ligand molecule generation constrained by specified pocket and pharmacophore interactions
Sekijima Lab
Open Source Software · Open Source
High-throughput molecular docking and virtual screening software
Scripps Research Institute
AI Model · Open Source
Large-scale chemical language foundation model for molecular property prediction
IBM Research
Commercial Software · Commercial License
The gold-standard computational platform combining physics-based modeling and machine learning
Schrödinger
Research software / framework · Public code / project terms
Learned comparison of protein binding-site structures
BenevolentAI / DeeplyTough authors
Commercial research software · Provider account / licence
Commercial AI-assisted small-molecule design
Insilico Medicine
Commercial research software · Provider account / licence
AI-assisted generation and prioritization of small molecules
deepmirror
Research software / model · Public code / project terms
Diffusion-based protein-ligand docking
DiffDock authors and contributors
Research software / model · Public code / project terms
Geometric deep-learning prediction of ligand binding poses
EquiBind authors
Research software / model · Public code / project terms
Molecular docking with convolutional neural-network scoring
GNINA contributors
Research software / model · Public code / project terms
Generative molecular design and optimization
AstraZeneca / MolecularAI contributors
Research software / model · Public code / project terms
Learning molecular representations from three-dimensional conformations
DeepModeling / Uni-Mol contributors
Research software / model · Public code
Message-passing molecular property prediction
Chemprop contributors
