Results 51 to 60 of about 14,133 (217)

Quantum‐Trained AI Enables Inverse Design of Organic Frontier Orbitals at Billion‐Scale

Advanced Science, EarlyView.
Quantum‐trained AI links molecular substructures to frontier‐orbital energetics and enables interpretable screening across nearly one billion GDB‐13 molecules. By combining fragment‐ and ring‐level insights with donor–acceptor energy alignment against ITIC, the framework narrows an immense chemical space to a small set of promising candidates and ...
Yeongnam Ko, Se Jin Kim, Ki Chul Kim
wiley   +1 more source

Cheminformatics and the Semantic Web: adding value with linked data and enhanced provenance

, 2013
Cheminformatics is evolving from being a field of study associated primarily with drug discovery into a discipline that embraces the distribution, management, access, and sharing of chemical data.
Jeremy G. Frey, Frey, Jeremy G., Colin L. Bird, Bird, Colin   +3 more
core   +1 more source

Reversible, Chemically Gated FRET via Ligand‐Activated Acceptors

Advanced Science, EarlyView.
Fluorogen binding turns the compact FAST tag into a tunable FRET acceptor, with ligand chemistry programming spectral overlap and excited‐state lifetimes. Fluorescence‐lifetime imaging reads out energy transfer through the shortened donor lifetime, while simply adding or washing out the dye switches FRET on and off, reversibly mapping the supramodular ...
Nivedita Singh, Smruti Ranjan Nayak, Sanjay Kumar Mohanty, Aishwarya Hanumantharaju, Amala Shaju, Mini Jose, Aravind Penmatsa, Deepak Nair   +7 more
wiley   +1 more source

Indigo: universal cheminformatics API [PDF]

Journal of Cheminformatics, 2011
Indigo is a universal portable open-source library which allows developers and chemists to solve various cheminformatics tasks. The library has grown out from a collection of more specific tools we have developed during the past years. Proper wrappers for popular programming languages are provided, as well as some command-line and GUI tools useful for ...
Pavlov D, Rybalkin M, Karulin B, Kozhevnikov M, Savelyev A, Churinov A   +5 more
openaire   +3 more sources

A cheminformatics review of auxins as herbicides [PDF]

Journal of Experimental Botany, 2017
Herbicides are an important asset in ensuring food security, especially when faced with an ever-increasing demand on food production to feed the global population. The current selection of herbicides is increasingly encountering resistance in agricultural weeds they once targeted effectively.
Mussa Quareshy, Justyna Prusinska, Jun Li, Richard Napier   +3 more
openaire   +3 more sources

AIMSim: An Accessible Cheminformatics Platform for Similarity Operations on Chemicals Datasets [PDF]

, 2022
The recent advances in deep learning, generative modeling, and statistical learning have ushered in a renewed interest in traditional cheminformatics tools and methods.
Jackson, Burns, Himaghna, Bhattacharjee, Dionisios, Vlachos   +2 more
core   +2 more sources

A Brief Review of Machine Learning-Based Bioactive Compound Research

Applied Sciences, 2022
Bioactive compounds are often used as initial substances for many therapeutic agents. In recent years, both theoretical and practical innovations in hardware-assisted and fast-evolving machine learning (ML) have made it possible to identify desired ...
Jihye Park, Bo Ram Beck, Hoo Hyun Kim, Sangbum Lee, Keunsoo Kang   +4 more
doaj   +1 more source

Antimicrobial Peptides and Peptidomimetics in Foods – A Synthetic Foray

ChemFoodChem, EarlyView.
This Review discusses AMPs in foods and their syntheses. It espouses facile methods to make them accessible and suggests their utility in the mitigation and eradication of the burgeoning maladies of antimicrobial and multidrug resistance (AMR and MDR).
Josephat U. Izunobi, Adejoke D. Osinubi, Abosede A. Badeji   +2 more
wiley   +1 more source

Advancing Pregnancy and Pediatric Science through the NIH Transporter Elucidation Network

Clinical Pharmacology &Therapeutics, EarlyView.
Human gestation is characterized by dynamic changes in maternal physiology and maturation of tissue functions before and after birth. The fetus and neonate are highly dependent upon transfer of maternal nutrients via the placenta and lactating mammary gland, which frequently involve selective membrane transporter proteins.
Joanne Wang, Jashvant D Unadkat, Samuel LM Arnold, John K Fallon, Pouria Fattahi, Dan Dongeun Huh, Nicholas Ieronimakis, Edward J Kelly, Svetlana Lutsenko, Robert M Stroud, Jacqueline B Tiley, Jia Yang, Xujia Zhou, Hao Zhu, Rajini Rao, Kathleen M Giacomini, Lauren M Aleksunes   +16 more
wiley   +1 more source

CELLmicrocosmos 2.2: advancements and applications in modeling of three-dimensional PDB membranes (Conference Abstract) [PDF]

, 2010
Sommer B, Dingersen T, Schneider S, Rubert S, Gamroth C. CELLmicrocosmos 2.2: advancements and applications in modeling of three-dimensional PDB membranes (Conference Abstract). In: Journal of Cheminformatics. Journal of Cheminformatics.
S Rubert, Schneider, S., Rubert, S., Rubert S, C Gamroth, Dingersen T, Schneider S, Gamroth C, Sommer Björn, T Dingersen, Dingersen, T., Björn Sommer, S Schneider, Sommer, Björn, Gamroth, C.   +14 more
core   +1 more source