Results 91 to 100 of about 128,452 (331)
Advanced Science, EarlyView.This study introduces DualPG‐DTA, a framework integrating two pre‐trained models to generate molecular and protein representations. It constructs dual graphs processed by specialized neural networks with dynamic attention for feature fusion, achieving superior benchmark performance.
Yihao Chen +7 more
wiley +1 more source
Chemical CommunicationsCombining a phosphaalumene with its lighter congener, an iminoborane afforded a species with a BNAlP heterocycle.
Tim Wellnitz +3 more
openaire +2 more sources
Regioselective reactions of 3,4-pyridynes enabled by the aryne distortion model. [PDF]
, 2013 The pyridine heterocycle continues to play a vital role in the development of human medicines. More than 100 currently marketed drugs contain this privileged unit, which remains highly sought after synthetically. We report an efficient means to access di-
Garg, Neil K, Goetz, Adam E
core
Enzymatic functionalization of carbon-hydrogen bonds [PDF]
, 2011 The development of new catalytic methods to functionalize carbon–hydrogen (C–H) bonds continues to progress at a rapid pace due to the significant economic and environmental benefits of these transformations over traditional synthetic methods.
Arnold, Frances H. +2 more
core +1 more source
Learned Conformational Space and Pharmacophore Into Molecular Foundational Model
Advanced Science, EarlyView.The Ouroboros model introduces two orthogonal modules within a unified framework that independently learn molecular representations and generate chemical structures. This design enables flexible optimization strategies for each module and faithful structure reconstruction without prompts or noise.
Lin Wang +8 more
wiley +1 more source
Radiation-driven Destruction of N-heterocycles in the Presence and Absence of Water Ice
The Astrophysical JournalSimple N -heterocycles are expected to be an abundant class of molecules within the interstellar medium, and increasingly complex heterocycles (e.g., nucleobases) have been detected within meteoritic organic material and in samples returned from the ...
Patrick D. Tribbett +4 more
doaj +1 more source
Defence TechnologyFrom the standpoint of chemical structures, the organic backbones of energetic materials can be classified into aromatic rings, nonaromatic rings, and open chains.
Man Xu +4 more
doaj +1 more source
Synthesis of Oxygen Heterocycles via Aromatic C-O Bond Formation Using Arynes
Molecules, 2015 Most of the synthetic approaches to the benzo-fused heterocycles containing an oxygen atom have involved the use of phenol derivatives as a starting material.
Hideto Miyabe
doaj +1 more source
Chemical and Pharmaceutical Bulletin, 2000 Elucidation of mechanisms and discovery of novel reactions are interconnected, as four research chapters from the Munich laboratory demonstrate. 1) In a new opening of the furan ring, 2-methoxyfuran and tetra-acceptor-substituted ethylenes furnish methyl acrylates, which are cis-3-substituted by a cyclopropyl ring that bears the four acceptor groups ...
openaire +3 more sources
Combined experimental and computational investigations of rhodium-catalysed C-H functionalisation of pyrazoles with alkenes [PDF]
, 2014 Detailed experimental and computational studies have been carried out on the oxidative coupling of the alkenes C(2)H(3)Y (Y=CO(2)Me (a), Ph (b), C(O)Me (c)) with 3-aryl-5-R-pyrazoles (R=Me (1 a), Ph (1 b), CF(3) (1 c)) using a [Rh(MeCN)(3)Cp*][PF(6)](2 ...
Algarra, Andrés G. +6 more
core +1 more source