Correction: FragGen: towards 3D geometry reliable fragment-based molecular generation.

[This corrects the article DOI: 10.1039/D4SC04620J.].

FragGen: towards 3D geometry reliable fragment-based molecular generation.

3D structure-based molecular generation is a successful application of generative AI in drug discovery. Most earlier models follow an atom-wise paradigm, generating molecules with good docking scores but poor molecular properties (like synthesizability and drugability). In contrast, fragment-wise generation offers a promising alternative by assembling chemically viable fragments.

Chitosan-azo dye bioplastics that are reversibly resoluble and recoverable under visible light irradiation.

Biopolymer composite materials were prepared by combining bio-sourced cationic water-soluble chitosan with bi-functional water-soluble anionic azo food dyes amaranth (AMA) or allura red (ALR) as ionic cross-linkers, mixing well in water, and then slow-drying in air. The electrostatically-assembled ionically-paired films showed good long-term stability to dissolution, with no re-solubility in water, and competitive mechanical properties as plastic materials. However, upon exposure of the bioplastics to low power light at sunlight wavelengths and intensities stirring in water, the stable materials photo-disassembled back to their water-soluble and low-toxicity (edible) constituent components, structural photo-isomerization of the azo ionic crosslinkers.

Non-invasive single cell aptasensing in live cells and animals.

We report a genetically encoded aptamer biosensor platform for non-invasive measurement of drug distribution in cells and animals. We combined the high specificity of aptamer molecular recognition with the easy-to-detect properties of fluorescent proteins. We generated six encoded aptasensors, showcasing the platform versatility.

Primary and Secondary Cardiovascular and Kidney Prevention With Canagliflozin: Insights From the CANVAS Program and CREDENCE Trial.

Background: This study evaluated the effects of canagliflozin in patients with type 2 diabetes with and without prevalent cardiovascular disease (secondary and primary prevention).

Methods And Results: This was a pooled participant-level analysis of the CANVAS (Canagliflozin Cardiovascular Assessment Study) Program and CREDENCE (Canagliflozin and Renal Events in Diabetes With Established Nephropathy Clinical Evaluation) trial. The CANVAS Program included participants with type 2 diabetes at elevated cardiovascular risk, whereas the CREDENCE trial included participants with type 2 diabetes and albuminuric chronic kidney disease.

Tensile Mechanical Properties of Dry Cortical Bone Extracellular Matrix: A Comparison Among Two Osteogenesis Imperfecta and One Healthy Control Iliac Crest Biopsies.

Osteogenesis imperfecta (OI) is a genetic, collagen-related bone disease that increases the incidence of bone fractures. Still, the origin of this brittle mechanical behavior remains unclear. The extracellular matrix (ECM) of OI bone exhibits a higher degree of bone mineralization (DBM), whereas compressive mechanical properties at the ECM level do not appear to be inferior to healthy bone.

Risk of Cardiovascular Disease in Women With a History of Hyperemesis Gravidarum, With and Without Preeclampsia.

Background Hyperemesis gravidarum is associated with preeclampsia, but it is unclear whether hyperemesis gravidarum is a risk factor for cardiovascular disease. We assessed the long-term risk of cardiovascular disease in women who experienced hyperemesis gravidarum with or without preeclampsia. Methods and Results We analyzed a longitudinal cohort of 1 413 166 pregnant women in Quebec between 1989 and 2021.

Triarylamines as catalytic donors in light-mediated electron donor-acceptor complexes.

Recently, photochemistry of Electron Donor-Acceptor (EDA) complexes employing catalytic amounts of electron donors have become of interest as a new methodology in the catalysis field, allowing for decoupling of the electron transfer (ET) from the bond-forming event. However, examples of practical EDA systems in the catalytic regime remain scarce, and their mechanism is not yet well-understood. Herein, we report the discovery of an EDA complex between triarylamines and α-perfluorosulfonylpropiophenone reagents, catalyzing C-H perfluoroalkylation of arenes and heteroarenes under visible light irradiation in pH- and redox-neutral conditions.

Chymase Inhibition Resolves and Prevents Deep Vein Thrombosis Without Increasing Bleeding Time in the Mouse Model.

Background Deep vein thrombosis (DVT) is the primary cause of pulmonary embolism and the third most life-threatening cardiovascular disease in North America. Post-DVT anticoagulants, such as warfarin, heparin, and direct oral anticoagulants, reduce the incidence of subsequent venous thrombi. However, all currently used anticoagulants affect bleeding time at various degrees, and there is therefore a need for improved therapeutic regimens in DVT.

Rheology of Naturally Deformed Antigorite Serpentinite: Strain and Strain-Rate Dependence at Mantle-Wedge Conditions.

Antigorite serpentinite is expected to occur in parts of subduction plate boundaries, and may suppress earthquake slip, but the dominant deformation mechanisms and resultant rheology of antigorite are unclear. An exhumed plate boundary shear zone exposed near Nagasaki, Japan, contains antigorite deformed at 474°C ± 30°C. Observations indicate that a foliation defined by (001) crystal facets developed during plate-boundary shear.

Association Among Cognition, Frailty, and Falls and Self-Reported Incident Fractures: Results From the Canadian Longitudinal Study on Aging (CLSA).

Cognition, frailty, and falls have been examined independently as potential correlates of fracture risk, but not simultaneously. Our objective was to explore the association between cognition, frailty, and falls and self-reported incident fractures to determine if these factors show significant independent associations or interactions. We included participants who completed the Canadian Longitudinal Study on Aging (CLSA) 2012-2015 baseline comprehensive assessment, did not experience any self-reported fractures in the year prior to cohort recruitment, and completed the follow-up questionnaire at year 3 ( = 26,982).

Abiotic and biotic correlates of the occurrence, extent and cover of invasive aquatic .

Biological invasions, especially invasive alien aquatic plants, are a major and growing ecological and socioeconomic problem worldwide. Freshwater systems are particularly vulnerable to invasion, where impacts of invasive alien species can damage ecological structure and function. Identifying abiotic and biotic factors that mediate successful invasions is a management priority.

Fabrication of graphene-based porous materials: traditional and emerging approaches.

The anisotropic nature of 'graphenic' nanosheets enables them to form stable three-dimensional porous materials. The use of these porous structures has been explored in several applications including electronics and batteries, environmental remediation, energy storage, sensors, catalysis, tissue engineering, and many more. As method of fabrication greatly influences the final pore architecture, and chemical and mechanical characteristics and performance of these porous materials, it is essential to identify and address the correlation between property and function.

Rapid Antigen Diagnostics as Frontline Testing in the COVID-19 Pandemic.

The ongoing global COVID-19 pandemic, caused by the SARS-CoV-2 virus, has resulted in significant loss of life since December 2019. Timely and precise virus detection has been proven as an effective solution to reduce the spread of the virus and to track the epidemic. Rapid antigen diagnostics has played a significant role in the frontline of COVID-19 testing because of its convenience, low cost, and high accuracy.

Structural and Thermal Evolution of an Infant Subduction Shear Zone: Insights From Sub-Ophiolite Metamorphic Rocks Recovered From Oman Drilling Project Site BT-1B.

Subduction interface thermal structure changes drastically within the first few million years of underthrusting (i.e., ).

Clinical Prediction Models for Heart Failure Hospitalization in Type 2 Diabetes: A Systematic Review and Meta-Analysis.

Background Clinical prediction models have been developed for hospitalization for heart failure in type 2 diabetes. However, a systematic evaluation of these models' performance, applicability, and clinical impact is absent. Methods and Results We searched Embase, MEDLINE, Web of Science, Google Scholar, and Tufts' clinical prediction registry through February 2021.

Where did the finch go? Insights from radio telemetry of the medium ground finch ().

Movement patterns and habitat selection of animals have important implications for ecology and evolution. Darwin's finches are a classic model system for ecological and evolutionary studies, yet their spatial ecology remains poorly studied. We tagged and radio-tracked five (three females, two males) medium ground finches () to examine the feasibility of telemetry for understanding their movement and habitat use.

Fabrication and prospective applications of graphene oxide-modified nanocomposites for wastewater remediation.

Water bodies have become polluted with heavy metals and hazardous contaminants as a result of fast development. Many strategies have been devised by researchers in order to remove hazardous contaminants from the aquatic environment. Utilizing graphene oxide-based composite materials as efficient adsorbents for waste water treatment, desalination, separation, and purification is gaining attraction nowadays.

The use of virtual reality during medical procedures in a pediatric orthopedic setting: A mixed-methods pilot feasibility study.

Medical procedures cause pain and anxiety in children. Distraction techniques, including virtual reality (VR), may be used in healthcare settings to reduce rates of undertreated procedural pain and anxiety. A mixed-methods, concurrent triangulation design was piloted at a pediatric orthopedic hospital to assess the feasibility, clinical utility, tolerability, and initial clinical efficacy of VR distraction during medical procedures received by patients with complex musculoskeletal conditions.

Detection of sexually antagonistic transmission distortions in trio datasets.

Sexual dimorphisms are widespread in animals and plants, for morphological as well as physiological traits. Understanding the genetic basis of sexual dimorphism and its evolution is crucial for understanding biological differences between the sexes. Genetic variants with sex-antagonistic effects on fitness are expected to segregate in populations at the early phases of sexual dimorphism emergence.

Platelet-Derived Growth Factor Receptor Type α Activation Drives Pulmonary Vascular Remodeling Via Progenitor Cell Proliferation and Induces Pulmonary Hypertension.

Background Platelet-derived growth factor is a major regulator of the vascular remodeling associated with pulmonary arterial hypertension. We previously showed that protein widely 1 (PW1) vascular progenitor cells participate in early vessel neomuscularization during experimental pulmonary hypertension (PH) and we addressed the role of the platelet-derived growth factor receptor type α (PDGFRα) pathway in progenitor cell-dependent vascular remodeling and in PH development. Methods and Results Remodeled pulmonary arteries from patients with idiopathic pulmonary arterial hypertension showed an increased number of perivascular and vascular PW1 cells expressing PDGFRα.

Pathways explaining racial/ethnic disparities in incident all-cause and Alzheimer's disease dementia among older US men and women.

Introduction: Racial disparities in Alzheimer's disease (AD) and all-cause dementia (DEMENTIA) incidence may exist differentially among men and women, with unknown mechanisms.

Methods: A retrospective cohort study examining all-cause and AD dementia incidence was conducted linking Third National Health and Nutrition Examination Survey (NHANES III) to Centers for Medicare & Medicaid Services Medicare data over ≤26 years of follow-up (1988 to 2014). Cox regression and generalized structural equation models (GSEMs) were constructed among men and women ≥60 years of age at baseline (N = 4592).