foldingdiff产品(microsoft/foldingdiff)
Diffusion models of protein structure; trigonometry and attention are all you need!
Jupyter NotebookMIT★ 568
The impact of molecular dynamics on drug design: applications for the characterization of ligand–macromolecule complexes论文
Drug Discovery Today2015引用: 232
Accurate calculation of the absolute free energy of binding for drug molecules论文
Chemical Science2015引用: 398
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities论文
Expert Opinion on Drug Discovery2015引用: 5.1K
Using chemical shift perturbation to characterise ligand binding论文
Progress in Nuclear Magnetic Resonance Spectroscopy2013引用: 1.5K
Dual Effect of Amino Modified Polystyrene Nanoparticles on Amyloid β Protein Fibrillation论文
ACS Chemical Neuroscience2010引用: 273
Inhibition of Amyloid β Protein Fibrillation by Polymeric Nanoparticles论文
Journal of the American Chemical Society2008引用: 532
The Hill equation: a review of its capabilities in pharmacological modelling论文
Fundamental and Clinical Pharmacology2008引用: 846
Very fast prediction and rationalization of p<i>K</i><sub>a</sub> values for protein–ligand complexes论文
Proteins Structure Function and Bioinformatics2008引用: 1.1K
Study on the interaction mechanism between DNA and the main active components in Scutellaria baicalensis Georgi论文
Sensors and Actuators B Chemical2007引用: 228
DEVELOPMENT OF A COMPUTATIONAL APPROACH TO PREDICT BLOOD-BRAIN BARRIER PERMEABILITY论文
Drug Metabolism and Disposition2004引用: 240
Cheminformatic Models To Predict Binding Affinities to Human Serum Albumin论文
Journal of Medicinal Chemistry2001引用: 254
LIGAND: A versatile computerized approach for characterization of ligand-binding systems论文
Analytical Biochemistry1980引用: 8.5K
Kinetic Analysis of Blood Levels and Urinary Excretion in the Absorptive Phase after Single Doses of Drug论文
Journal of Pharmaceutical Sciences1964引用: 407
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