Towards the prediction of drug solubility in binary solvent mixtures at various temperatures using machine learning.

Drug solubility is an important parameter in the drug development process, yet it is often tedious and challenging to measure, especially for expensive drugs or those available in small quantities. To alleviate these challenges, machine learning (ML) has been applied to predict drug solubility as an alternative approach. However, the majority of existing ML research has focused on the predictions of aqueous solubility and/or solubility at specific temperatures, which restricts the model applicability in pharmaceutical development.

Machine Learning Guided AQFEP: A Fast and Efficient Absolute Free Energy Perturbation Solution for Virtual Screening.

Structure-based methods in drug discovery have become an integral part of the modern drug discovery process. The power of virtual screening lies in its ability to rapidly and cost-effectively explore enormous chemical spaces to select promising ligands for further experimental investigation. Relative free energy perturbation (RFEP) and similar methods are the gold standard for binding affinity prediction in drug discovery hit-to-lead and lead optimization phases, but have high computational cost and the requirement of a structural analog with a known activity.

In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back.

Computational chemistry is an indispensable tool for understanding molecules and predicting chemical properties. However, traditional computational methods face significant challenges due to the difficulty of solving the Schrödinger equations and the increasing computational cost with the size of the molecular system. In response, there has been a surge of interest in leveraging artificial intelligence (AI) and machine learning (ML) techniques to in silico experiments.

Small molecule binding to surface-supported single-site transition-metal reaction centres.

Despite dominating industrial processes, heterogeneous catalysts remain challenging to characterize and control. This is largely attributable to the diversity of potentially active sites at the catalyst-reactant interface and the complex behaviour that can arise from interactions between active sites. Surface-supported, single-site molecular catalysts aim to bring together benefits of both heterogeneous and homogeneous catalysts, offering easy separability while exploiting molecular design of reactivity, though the presence of a surface is likely to influence reaction mechanisms.

SELFIES and the future of molecular string representations.

Artificial intelligence (AI) and machine learning (ML) are expanding in popularity for broad applications to challenging tasks in chemistry and materials science. Examples include the prediction of properties, the discovery of new reaction pathways, or the design of new molecules. The machine needs to read and write fluently in a chemical language for each of these tasks.

A Cohesive Shear-Thinning Biomaterial for Catheter-Based Minimally Invasive Therapeutics.

Shear-thinning hydrogels are suitable biomaterials for catheter-based minimally invasive therapies; however, the tradeoff between injectability and mechanical integrity has limited their applications, particularly at high external shear stress such as that during endovascular procedures. Extensive molecular crosslinking often results in stiff, hard-to-inject hydrogels that may block catheters, whereas weak crosslinking renders hydrogels mechanically weak and susceptible to shear-induced fragmentation. Thus, controlling molecular interactions is necessary to improve the cohesion of catheter-deployable hydrogels.

Assessing the aneurysm occlusion efficacy of a shear-thinning biomaterial in a 3D-printed model.

Metallic coil embolization is a common method for the endovascular treatment of visceral artery aneurysms (VAA) and visceral artery pseudoaneurysms (VAPA); however, this treatment is suboptimal due to the high cost of coils, incomplete volume occlusion, poor reendothelialization, aneurysm puncture, and coil migration. Several alternative treatment strategies are available, including stent flow diverters, glue embolics, gelfoam slurries, and vascular mesh plugs-each of which have their own disadvantages. Here, we investigated the in vitro capability of a shear-thinning biomaterial (STB), a nanocomposite hydrogel composed of gelatin and silicate nanoplatelets, for the minimally-invasive occlusion of simple necked aneurysm models.

Polymer Dots with Enhanced Photostability, Quantum Yield, and Two-Photon Cross-Section using Structurally Constrained Deep-Blue Fluorophores.

Semiconducting polymer dots (Pdots) have emerged as versatile probes for bioanalysis and imaging at the single-particle level. Despite their utility in multiplexed analysis, deep blue Pdots remain rare due to their need for high-energy excitation and sensitivity to photobleaching. Here, we describe the design of deep blue fluorophores using structural constraints to improve resistance to photobleaching, two-photon absorption cross sections, and fluorescence quantum yields using the hexamethylazatriangulene motif.

Tinospora cordifolia chloroform extract inhibits LPS-induced inflammation via NF-κB inactivation in THP-1cells and improves survival in sepsis.

Background: Tinospora cordifolia (Willd).Miers is a perennial climbing medicinal shrub that has been traditionally used for the treatment of chronic inflammatory ailments. Our previous pre- clinical studies on anti-inflammatory effects, proved that the chloroform extract of T.

Room temperature strain-induced Landau levels in graphene on a wafer-scale platform.

Graphene is a powerful playground for studying a plethora of quantum phenomena. One of the remarkable properties of graphene arises when it is strained in particular geometries and the electrons behave as if they were under the influence of a magnetic field. Previously, these strain-induced pseudomagnetic fields have been explored on the nano- and micrometer-scale using scanning probe and transport measurements.

Evaluation of the anti-inflammatory activity of Tinospora cordifolia (Willd.) Miers chloroform extract - a preclinical study.

Objectives: Tinospora cordifolia (Willd.) Miers is an inevitable ingredient of Ayurvedic rasayanas for the treatment of disorders with unregulated inflammation. However, studies regarding the mechanism of anti-inflammatory potential of this plant at the molecular level are lacking.

Preparation of an efficient and safe polymeric-magnetic nanoparticle delivery system for sorafenib in hepatocellular carcinoma.

Aims: Superparamagnetic iron oxide nanoparticles (SPIONs), as drug delivery vehicles, offer to eliminate the concerns associated with hydrophobic anti-cancer agents. The current study was intended to fabricate a SPION based delivery system for sorafenib that can simultaneously enable targeted delivery of sorafenib and expand its therapeutic index against hepatocellular carcinoma (HCC).

Main Methods: Co-precipitation and physical entrapment methods were employed for the synthesis of sorafenib loaded PVA coated SPIONs.

Transparency matters: Kaiser Permanente's National Guideline Program methodological processes.

Introduction: The practice-guideline process of collecting, critically appraising, and synthesizing available evidence, then developing expert panel recommendations based on appraised evidence, makes it possible to provide high-quality care for patients. Unwanted variability in the quality and rigor of evidence summaries and Clinical Practice Guidelines has been a long-standing challenge for clinicians seeking evidence-based guidance to support patient care decisions.

Methods: A multidisciplinary group of stakeholders, with representation from all eight Kaiser Permanente Regions, is responsible for creating National Guidelines.

Measurement of water colour using AVIRIS imagery to assess the potential for an operational monitoring capability in the Pamlico Sound Estuary, USA.

The monitoring of water colour parameters can provide an important diagnostic tool for the assessment of aquatic ecosystem condition. Remote sensing has long been used to effectively monitor chlorophyll concentrations in open ocean systems; however, operational monitoring in coastal and estuarine areas has been limited because of the inherent complexities of coastal systems, and the coarse spectral and spatial resolutions of available satellite systems. Data were collected using the National Aeronautics and Space Administration (NASA) Advanced Visible-Infrared Imaging Spectrometer (AVIRIS) flown at an altitude of approximately 20000 m to provide hyperspectral imagery and simulate both MEdium Resolution Imaging Spectrometer (MERIS) and Moderate Resolution Imaging Spectrometer (MODIS) data.

Patient-reported outcomes among omalizumab and salmeterol/fluticasone combination therapy patients.

Background: Some asthma patients remain poorly controlled despite receiving care consistent with treatment guidelines.

Objective: This study compared the ability to sleep, work, and participate in leisure activities among subjects with immunoglobulin E-mediated (allergic) asthma initiating omalizumab (omalizumab start group) with subjects receiving moderate-to-high doses of salmeterol/fluticasone combination therapy, who continued on salmeterol/fluticasone combination therapy for at least a year without adding omalizumab (salmeterol/fluticasone combination continuation group).

Methods: Subjects completed an Internet-based screener and, if eligible, an Internet-based questionnaire.

Mere exposure and the endowment effect on consumer decision making.

Previous researchers (e.g., J.

Use and impact of an automated telephone outreach system for asthma in a managed care setting.

Objective: To test the ability of an automated telephone outreach intervention to reduce acute healthcare utilization and improve quality of life among adult asthma patients in a large managed care organization.

Study Design: Randomized clinical trial.

Methods: Patients with persistent asthma were randomly assigned to telephone outreach (automated = 3389, live caller = 192) or usual care (n = 3367).

The role of overt head movement and attention in persuasion.

This study examined the effect of overt head movement on attitudes toward a product. In a headphones test, participants were required to listen to music and to either nod or shake their heads. Some participants listened to a CD of music; other participants listened to a CD of the same music and a persuasive message about the headphones.

Body image, relationships, and time.

The cultural standard of an impossible-to-attain ideal body image has been blamed for a plethora of psychological ills, from low self-esteem to eating disorders. In this study, the authors investigated the importance of current body image dissatisfaction compared with the ideal for married couples and for single people. The results indicated that although body image dissatisfaction exists in both married and single people, this discrepancy is of significantly less importance to married couples.

The endowment-institutional affinity effect.

The endowment effect occurs when ownership of a good leads consumers to value the good more than its market value. Students who were given College of Business Administration insignia mugs to keep valued them significantly more than students who were given the same mugs to examine and return (nonendowment condition). The endowment effect also occurred for plain white mugs.

Malignant fibrous histiocytoma and malignant melanoma: the role of immunohistochemistry and electron microscopy in the differential diagnosis.

Malignant fibrous histiocytoma (MFH) and malignant melanoma (MM) occur together often in the differential diagnosis of poorly differentiated neoplasms. They differ, however, in their biologic behavior and recommended treatment. Investigators have therefore explored a variety of special techniques, including electron microscopy (EM) and immunoperoxidase (IP), to classify these tumors accurately and to separate them from each other.

Granulocytic fragments in sepsis.

We report here three patients with sepsis and one with acute pancreatitis and possible sepsis who developed granulocytic fragments on blood smears obtained prior to death. In case 1, these fragments were identified cytochemically. In case 3, granulocytic cytoplasmic projections and fragments were identified by electron microscopy of the buffy coat.

An ultrastructural and light microscopic study of the synovium in ochronotic arthropathy.

The synovium in two well-documented cases of alkaptonuric ochronosis was studied by transmission electron and light microscopy. A feature of alkaptonuria previously unreported in the English-language literature was the presence of phagocytosis of large collagen fibrils by synovial macrophages in both cases. The origin of these fibrils appeared to have been shards of ochronotic cartilage and areas of metaplastic cartilage.