foldingdiff产品(microsoft/foldingdiff)
Diffusion models of protein structure; trigonometry and attention are all you need!
Jupyter NotebookMIT★ 568
Addendum: Accurate structure prediction of biomolecular interactions with AlphaFold 3论文
Nature2024引用: 280
The Art and Science of Molecular Docking论文
Annual Review of Biochemistry2024引用: 334
Integrating QSAR modelling and deep learning in drug discovery: the emergence of deep QSAR论文
Nature Reviews Drug Discovery2023引用: 313
Visualization Analysis of Weak Interactions in Chemical Systems论文
Elsevier eBooks2023引用: 219
Uni-Mol: A Universal 3D Molecular Representation Learning Framework论文
ChemRxiv2023引用: 258
<scp>UCSF ChimeraX</scp>: Tools for structure building and analysis论文
Protein Science2023引用: 3.9K
SwissParam 2023: A Modern Web-Based Tool for Efficient Small Molecule Parametrization论文
Journal of Chemical Information and Modeling2023引用: 248
Computational approaches streamlining drug discovery论文
Nature2023引用: 1.1K
De novo design of protein interactions with learned surface fingerprints论文
Nature2023引用: 218
PoseBusters: AI-based docking methods fail to generate physically valid poses or generalise to novel sequences论文
Chemical Science2023引用: 300
TTD: <i>Therapeutic Target Database</i> describing target druggability information论文
Nucleic Acids Research2023引用: 564
Interpretable bilinear attention network with domain adaptation improves drug–target prediction论文
Nature Machine Intelligence2023引用: 309
Learning local equivariant representations for large-scale atomistic dynamics论文
Nature Communications2023引用: 602
The transformational role of GPU computing and deep learning in drug discovery论文
Nature Machine Intelligence2022引用: 258
Generative models for molecular discovery: Recent advances and challenges论文
Wiley Interdisciplinary Reviews Computational Molecular Science2022引用: 301
FP-GNN: a versatile deep learning architecture for enhanced molecular property prediction论文
Briefings in Bioinformatics2022引用: 218
SuperPred 3.0: drug classification and target prediction—a machine learning approach论 文
Nucleic Acids Research2022引用: 301
Exposing the Limitations of Molecular Machine Learning with Activity Cliffs论文
Journal of Chemical Information and Modeling2022引用: 230
GEOM, energy-annotated molecular conformations for property prediction and molecular generation论文
Scientific Data2022引用: 251
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