Results 191 to 200 of about 4,190,416 (396)
BMC Genomics, 2011 Background In silico molecular docking is an essential step in modern drug discovery when driven by a well defined macromolecular target. Hence, the process is called structure-based or rational drug design (RDD).
Machado Karina S +4 more
doaj +1 more source
Hybrid DNA Origami – Graphene Platform for Electrically‐Gated Nanoscale Motion
Advanced Materials Interfaces, Volume 12, Issue 8, April 21, 2025.A hybrid DNA origami‐graphene architecture is employed in a nearfield sensing device for optical distance assessment in biosensors and biorecognition purposes. Using Fluorescence Lifetime Imaging Microscopy (FLIM), a nearfield quenching model is verified and test the device response under several electrostatic gating conditions, which leads to changes ...
João D. G. Azevedo +10 more
wiley +1 more source
Quantum-Inspired Machine Learning for Molecular Docking [PDF]
arXivMolecular docking is an important tool for structure-based drug design, accelerating the efficiency of drug development. Complex and dynamic binding processes between proteins and small molecules require searching and sampling over a wide spatial range.
arxiv
Novel Research in Microbiology JournalThis study presents a comprehensive analysis of the physicochemical, pharmacokinetic, and molecular docking properties of black seed (Nigella sativa) bioactive compounds-Nigellicine, Carvacrol, Nigellidine, and Thymoquinone-compared to the antiviral drug
Adham Ezz El-Regal Mahmoud +2 more
doaj +1 more source
Progress and Application of Multifunctional Hydrogel in Radioactive Skin Injury
Advanced Materials Interfaces, EarlyView.This review examines healing challenges in radiation‐wound injuries, where ionizing radiation impairs immune and tissue repair processes. Hydrogels, with their biocompatibility, antimicrobial properties, and drug delivery capabilities, present a transformative solution. It compares hydrogel efficacy in radiation‐induced versus common wounds, highlights
Xinyue Cui +5 more
wiley +1 more source
Group Ligands Docking to Protein Pockets [PDF]
arXivMolecular docking is a key task in computational biology that has attracted increasing interest from the machine learning community. While existing methods have achieved success, they generally treat each protein-ligand pair in isolation. Inspired by the biochemical observation that ligands binding to the same target protein tend to adopt similar poses,
arxiv
Molecular flexibility in ab initio drug docking to DNA: binding-site and binding-mode transitions in all-atom Monte Carlo simulations [PDF]
, 2005 Remo Rohs
openalex +1 more source
Progress in Surface Plasmon and Other Resonance Biosensors for Biomedical Applications
Advanced Materials Technologies, EarlyView.This is the shortened version: Recent advancements in surface plasmon resonance and other optical resonance biosensors for biomedical applications are presented. Advanced sensing strategies are examined for the detection of diverse analytes, integration of nanomaterials and machine learning, and emerging nonplasmonic modes like guided mode resonance ...
Faten Bashar Kamal Eddin +8 more
wiley +1 more source
RapidDock: Unlocking Proteome-scale Molecular Docking [PDF]
arXivAccelerating molecular docking -- the process of predicting how molecules bind to protein targets -- could boost small-molecule drug discovery and revolutionize medicine. Unfortunately, current molecular docking tools are too slow to screen potential drugs against all relevant proteins, which often results in missed drug candidates or unexpected side ...
arxiv
Advanced Synthesis &Catalysis, Volume 367, Issue 8, April 15, 2025.Abstract Small and chiral secondary alcohols are sought‐after compounds that are frequently used in the synthesis of biologically active compounds. However, their stereochemically correct synthesis remains a challenge for the chemical industry. Synthetic routes are restrained by multiple steps and thus low atom efficiency.
Natalie Härterich +4 more
wiley +1 more source