Results 121 to 130 of about 388,426 (349)
An artificial intelligence accelerated virtual screening platform for drug discovery
Nature CommunicationsStructure-based virtual screening is a key tool in early drug discovery, with growing interest in the screening of multi-billion chemical compound libraries.
Guangfeng Zhou +11 more
doaj +1 more source
In silico generation of novel, drug-like chemical matter using the LSTM neural network
, 2017 The exploration of novel chemical spaces is one of the most important tasks of cheminformatics when supporting the drug discovery process. Properly designed and trained deep neural networks can provide a viable alternative to brute-force de novo ...
Ertl, Peter +3 more
core
, 2012 A rigorous formalism for estimating noncovalent binding free energies and thermodynamic expectations from calculations in which receptor configurations are sampled independently from the ligand is derived.
Minh, David D. L.
core +1 more source
Advanced Functional Materials, EarlyView.Aggregates of diketopyrrolopyrrole dipolar and quadrupolar systems exhibit panchromatic absorption spectra extending in the entire visible range. Upon aggregation in water and in the solid state, their fluorescence is almost completely quenched and their singlet excited state lifetime is significantly shortened.
Roberto Cantoni +10 more
wiley +1 more source
Making virtual screening a reality [PDF]
Proceedings of the National Academy of Sciences, 2003 The discovery of new bioactive compounds for specific biomolecular targets represents a significant hurdle in the early stages of drug discovery. Advances in automation and bioanalytical methods have provided high-throughput screening (HTS) techniques that can perform individual biochemical assays on as many as a million compounds or more.
openaire +2 more sources
Deformation and Degradation in 18650 Li‐Ion Cells Under Freeze‐Thaw Cycling
Advanced Functional Materials, EarlyView.This study investigates the impact of freezethaw degradation of 18650 cells via combined electrochemical and x‐ray imaging studies. High‐resolution synchrotron X‐ray tomography reveals deformation of the jelly‐roll structure and delamination of electrode active materials in cells cycled at 1C and 4C. These structural changes are quantitatively assessed
Xunkai Chen +5 more
wiley +1 more source
Advanced Functional Materials, EarlyView.Dry electrode technology revolutionizes battery manufacturing by eliminating toxic solvents and energy‐intensive drying. This work details two promising techniques: dry spray deposition and polymer fibrillation. How their unique solvent‐free bonding mechanisms create uniform microstructures for thicker, denser electrodes, boosting energy density and ...
Yuhao Liang +7 more
wiley +1 more source
Charting a Path to Success in Virtual Screening
Molecules, 2015 Docking is commonly applied to drug design efforts, especially high-throughput virtual screenings of small molecules, to identify new compounds that bind to a given target.
Stefano Forli
doaj +1 more source
Parsimonious Kernel Fisher Discrimination
, 2007 By applying recent results in optimization transfer, a new algorithm for kernel Fisher Discriminant Analysis is provided that makes use of a non-smooth penalty on the coefficients to provide a parsimonious solution.
A. Leach +11 more
core +1 more source
Advanced Functional Materials, EarlyView.Na‐ion batteries ‐ Impact of doping on the oxygen redox: The sloping potential of NaMg0.1Ni0.4Mn0.5O2 above 4.0 V is caused by a new redox center (arising from the ‘O bound to Mg’), having a higher potential but being more irreversible compared to the ‘O bound to Ni’.
Yongchun Li +12 more
wiley +1 more source