foldingdiff产品(microsoft/foldingdiff)
Diffusion models of protein structure; trigonometry and attention are all you need!
Jupyter NotebookMIT★ 568
Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects论文
Journal of Chemical Information and Modeling2020引用: 305
DeepDDG: Predicting the Stability Change of Protein Point Mutations Using Neural Networks论文
Journal of Chemical Information and Modeling2019引用: 253
Proteome Integral Solubility Alteration: A High-Throughput Proteomics Assay for Target Deconvolution论文
Journal of Proteome Research2019引用: 286
Comparative Assessment of Scoring Functions: The CASF-2016 Update论文
Journal of Chemical Information and Modeling2018引用: 811
Beyond the Rule of 5: Lessons Learned from AbbVie’s Drugs and Compound Collection论文
Journal of Medicinal Chemistry2017引用: 369
Exploring the stability of ligand binding modes to proteins by molecular dynamics simulations论文
Journal of Computer-Aided Molecular Design2017引用: 245
THPdb: Database of FDA-approved peptide and protein therapeutics论文
PLoS ONE2017引用: 485
Application of quality by design in the current drug development论文
Asian Journal of Pharmaceutical Sciences2016引用: 239
Mathematical models of drug release论文
Elsevier eBooks2015引用: 386
Getting physical in drug discovery II: the impact of chromatographic hydrophobicity measurements and aromaticity论文
Drug Discovery Today2011引用: 303
Development of Quality-By-Design Analytical Methods论文
Journal of Pharmaceutical Sciences2010引用: 277
Comparative Assessment of Scoring Functions on a Diverse Test Set论文
Journal of Chemical Information and Modeling2009引用: 523
Empirical Scoring Functions for Advanced Protein−Ligand Docking with PLANTS论文
Journal of Chemical Information and Modeling2009引用: 1.3K
ZRANK: Reranking protein docking predictions with an optimized energy function论文
Proteins Structure Function and Bioinformatics2007引 用: 457
QSRR: Quantitative Structure-(Chromatographic) Retention Relationships论文
Chemical Reviews2007引用: 454
Isothermal titration calorimetry to determine association constants for high-affinity ligands论文
Nature Protocols2006引用: 331
Evaluation of fluorescence-based thermal shift assays for hit identification in drug discovery论文
Analytical Biochemistry2004引用: 682
ALARM NMR: A Rapid and Robust Experimental Method To Detect Reactive False Positives in Biochemical Screens论文
Journal of the American Chemical Society2004引用: 231
A novel shape complementarity scoring function for protein‐protein docking论文
Proteins Structure Function and Bioinformatics2003引用: 299
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