MolMiner: Toward Controllable, Three‐Dimensional‐Aware, Fragment‐Based Molecular Design
Advanced Intelligent Discovery, EarlyView.MolMiner is a fragment‐based, geometry‐aware, and order‐agnostic generative model for molecular design with strong inductive biases. Using symmetry‐aware fragment assembly, dynamic three‐dimensional geometry, and multi‐property conditioning, MolMiner enables interpretable and controllable molecular generation.
Raul Ortega‐Ochoa +2 more
wiley +1 more source
Cancer Incidence Among Swedish Seafarers Between 1985 and 2020
American Journal of Industrial Medicine, EarlyView.ABSTRACT Background Several studies from different countries have shown that merchant seafarers have an increased cancer risk compared to the general population. The aim of this study was to provide updated information on cancer incidence in a cohort of Swedish seafarers.
Maria Wallin +3 more
wiley +1 more source
Asphalt VOC Emission Reduction Mechanism Based on Molecular Simulation and Structural Regulation of Zeolites. [PDF]
Materials (Basel)Guo J +6 more
europepmc +1 more source
Angewandte Chemie, EarlyView.A programmed assembly strategy based on secondary connectivity integration allows modulating the B←N framework (BNF) microenvironment. Beyond possessing improved stability, the resulting BNFs achieve highly selective adsorption of o‐xylene from all C8 aromatics.
Xiang‐Shuai Li +9 more
wiley +1 more source
Heterocyclic-Based Fungicides: Emerging Strategies for Viable Plant Disease Control. [PDF]
Chem BiodiversTahlan S +4 more
europepmc +1 more source
Modular and Stereoselective Synthesis of Cyclobutane β‐Amino Alcohols
Angewandte Chemie, EarlyView.Late‐stage functionalization and photoisomerization of 1,2‐azaborine leads to a general strategy for the synthesis of diversely substituted cyclobutane β‐amino alcohols. The relative stereochemistry of the resulting products is unambiguously defined by the stereospecific and stereoselective nature of the photoisomerization‐hydrogenation‐oxidation ...
Xinyu Yang +3 more
wiley +1 more source
Design, Synthesis of Pyridine Based Thiazolidine Derivatives and Investigation of Antimicrobial Activity Targeting Ergosterol Biosynthesis via In Vitro and In Silico Approaches. [PDF]
Chem Biol Drug DesKaya AZ +4 more
europepmc +1 more source
Angewandte Chemie, EarlyView.This work demonstrates a layer‐bridging coordination strategy of Co single atoms in COFs that promotes the formation and utilization of triplet excited states. The introduction of Co single atoms induces pronounced energy‐level splitting and enhanced spin–orbit coupling, facilitating the generation of 1O2 and O2•– for efficient photocatalytic H2O2 ...
Guoen Tang +6 more
wiley +1 more source
Design, synthesis, drug-likeness, and molecular dynamics evaluations of monobrominated amathamide G analogs as potential ligands for D2-like dopamine receptors. [PDF]
In Silico PharmacolNavarrete-Gutiérrez A +5 more
europepmc +1 more source
Angewandte Chemie, EarlyView.A new type of Si─Me bond activation enabling catalytic alkyl exchange at Si was developed. It involves a P‐directing group and Pd─Lewis acid cooperation. It enables the conversion of Me3SiCl into silanols with three different organic substituents. ABSTRACT A novel mode of Si─Me bond activation has been unveiled through the cooperative action of a P ...
Hajime Kameo +5 more
wiley +1 more source