… In modern drug discovery, molecular docking methods are used to explore the complexes
formed … was combined with a forward representation of the pocket in each denoising step [12]. …

… We propose that such a step originates when a cell-membrane-attached vesicle
undergoes a transition from the tethered to the docked state in preparation for exocytosis. …

… Agar well diffusion method was applied to … Docking analysis can also be done on molecules
responsible for human disorders like dementia or cancer. The second step after docking …

… employ valency rules at each generation step, while our model is shown to … molecules were
minimized using the molecular docking software GNINA 19 . We report the resulting docking …

… the Brownian diffusion times of moving particles in a small confocal volume at the single-molecule
level, was used. If asiaticoside inhibits early Aβ 1–42 fibrillation steps, more Aβs …

… efficiently transferred also to the ligand through spin diffusion, resulting in the reduction of its
… In these cases, CSP data are taken into account only in the scoring step after the generation …

… a probability distribution by approximating the inverse of a diffusion process, ie, a denoising
process. The diffusion (forward) process is defined as a Markov chain of L steps q ( z 1 : L | z …

… Molecular docking and simulations of top hit molecules were performed to study complex
stability. … Molecular dynamics studies were performed to validate our findings. …

… To determine MIC and MBC based on antimicrobial results, disk diffusion and broth …
the steepest descent and conjugate gradient steps for 1000 steps in each algorithm. For …

… is based on a diffusion generative model, which defines a diffusion process transforming the
data … The step sizes of rotation angles and torsion angles are ∆ϕ = ∆θ = 2π/d. In general, the …