Do Molecular Fingerprints Identify Diverse Active Drugs in Large-Scale Virtual Screening? (No).

Computational approaches for small-molecule drug discovery now regularly scale to the consideration of libraries containing billions of candidate small molecules. One promising approach to increased the speed of evaluating billion-molecule libraries is to develop succinct representations of each molecule that enable the rapid identification of molecules with similar properties. Molecular fingerprints are thought to provide a mechanism for producing such representations.

Awareness and Use of MyPlate Among US Adults With Young Children.

Objective: To examine awareness, information-seeking, and use of MyPlate among US adults with young children.

Design: Secondary analysis of cross-sectional data from the 2015-2018 National Health and Nutrition Examination Survey (NHANES).

Participants: US adults aged 18-45 years with children ≤5 years.

Fat, protein, and temperature each contribute to reductions in capsaicin oral burn.

It is widely accepted that milk provides the greatest relief from capsaicin burn, an effect typically attributed to its fat content and temperature. Previously, Lawless et al. reported partitioning lipophilic capsaicin in fat reduces burn, whereas Green showed lower temperature reduces burn.

A community effort in SARS-CoV-2 drug discovery.

The COVID-19 pandemic continues to pose a substantial threat to human lives and is likely to do so for years to come. Despite the availability of vaccines, searching for efficient small-molecule drugs that are widely available, including in low- and middle-income countries, is an ongoing challenge. In this work, we report the results of an open science community effort, the "Billion molecules against COVID-19 challenge", to identify small-molecule inhibitors against SARS-CoV-2 or relevant human receptors.

Drugsniffer: An Open Source Workflow for Virtually Screening Billions of Molecules for Binding Affinity to Protein Targets.

The SARS-CoV2 pandemic has highlighted the importance of efficient and effective methods for identification of therapeutic drugs, and in particular has laid bare the need for methods that allow exploration of the full diversity of synthesizable small molecules. While classical high-throughput screening methods may consider up to millions of molecules, virtual screening methods hold the promise of enabling appraisal of billions of candidate molecules, thus expanding the search space while concurrently reducing costs and speeding discovery. Here, we describe a new screening pipeline, called , that is capable of rapidly exploring drug candidates from a library of billions of molecules, and is designed to support distributed computation on cluster and cloud resources.

Integration of protein phosphorylation, acetylation, and methylation data sets to outline lung cancer signaling networks.

Protein posttranslational modifications (PTMs) have typically been studied independently, yet many proteins are modified by more than one PTM type, and cell signaling pathways somehow integrate this information. We coupled immunoprecipitation using PTM-specific antibodies with tandem mass tag (TMT) mass spectrometry to simultaneously examine phosphorylation, methylation, and acetylation in 45 lung cancer cell lines compared to normal lung tissue and to cell lines treated with anticancer drugs. This simultaneous, large-scale, integrative analysis of these PTMs using a cluster-filtered network (CFN) approach revealed that cell signaling pathways were outlined by clustering patterns in PTMs.

Medical Physics Practice Guideline 4.a: Development, implementation, use and maintenance of safety checklists.

The American Association of Physicists in Medicine (AAPM) is a nonprofit professional society whose primary purposes are to advance the science, education and professional practice of medical physics. The AAPM has more than 8,000 members and is the principal organization of medical physicists in the United States.The AAPM will periodically define new practice guidelines for medical physics practice to help advance the science of medical physics and to improve the quality of service to patients throughout the United States.

Immune reconstitution in children following chemotherapy for haematological malignancies: a long-term follow-up.

Modern intensive chemotherapy for childhood haematological malignancies has led to high cure rates, but has detrimental effects on the immune system. There is little knowledge concerning long-term recovery of the adaptive immune system. Here we studied the long-term reconstitution of the adaptive immune system in 31 children treated for haematological malignancies between July 2000 and October 2006.

Reduced versus intensive chemotherapy for childhood acute lymphoblastic leukemia: impact on lymphocyte compartment composition.

Chemotherapy for childhood acute lymphoblastic leukemia may cause severe immune damage. The lymphocyte compartment of 140 patients during and after a new strongly reduced (standard risk (SR), n=43) and intensive chemotherapy regimen (medium risk (MR), n=97) was studied between 2006 and 2009. Transitional and naive B cells and IgG(+)/A(+), IgM(+) and IgM only memory B cells were significantly reduced during chemotherapy; significantly more in MR group.

Refined characterization and reference values of the pediatric T- and B-cell compartments.

Work in the past years has led to a refined phenotypical description of functionally distinct T- and B-cell subsets. Since both lymphocyte compartments are established and undergo dramatic changes during childhood, redefined pediatric reference values of both compartments are needed. In a cohort of 145 healthy children, aged 0-18 years, the relative and absolute numbers of the various T- and B-cell subsets were determined.

Effect of intrauterine administration of ceftiofur on fertility and risk of culling in postparturient cows with retained fetal membranes, twins, or both.

Objective: To determine the effect of intrauterine administration of ceftiofur sodium on fertility and the risk of culling in postparturient cows with retained fetal membranes (RFM), twins, or both.

Design: Single-blind randomized clinical trial and prospective cohort study.

Animals: 2442 cows that calved from January 1, 2000, to May 31, 2001.

Pathologic response and microdosimetry of (90)Y microspheres in man: review of four explanted whole livers.

Introduction: Radioactive microsphere (90)Y therapy is increasingly used for primary and metastatic solid tumors in the liver. We present an analysis of 4 explanted livers previously treated with (90)Y microsphere agents (glass or resin). One tumor nodule was analyzed with submillimeter three-dimensional microdosimetry.

Effect of catheter tip length and position on lesion volume in temperature controlled RF ablation in canine tricuspid valve annulus.

Background: Radiofrequency (RF) energy has been delivered to the tricuspid valve annulus (TVA) in humans with both 4 mm and 8 mm long catheter tip electrodes to treat atrial flutter. However, lesion volume with temperature controlled RF delivery systems has not been previously characterized.

Methods: In 10 anesthetized canines, a single pulse of temperature controlled RF energy at a 70 degrees C set point, 30 second duration was delivered with either a 7 Fr/4 mm tip or a 7 Fr/8 mm tip electrode in a position both anterolateral and posteroseptal to the tricuspid valve annulus (TVA).

Segment by segment linear ablation with an articulated bilimb catheter: initial experimental results.

Transcatheter radiofrequency (RF) ablation of atrial fibrillation or flutter requires the creation of linear lesions. However, conventional catheters are not predictably effective because of poor endocardial contact, and limited lesion size and penetration. The purpose of the study was to assess in the right atrium, the efficacy and safety of a new catheter designed to create long myocardial tissue lesions using RF energy.

Temperature controlled RF ablation in canine ventricle and coronary sinus using 7 Fr or 5 Fr ablation electrodes.

The safety and lesion volume of temperature controlled radiofrequency ablation (TCRFA) in the right ventricle (RV), left ventricle (LV), and coronary sinus (CS) comparing long 5 Fr to standard tip electrodes have not been previously reported. In 10 canines, TCRFA was delivered at a 70 degrees C set point for 30 seconds. Lateral and septal RV lesions were made with either a 5 Fr/5 mm or 7 Fr/4 mm tip.

Interactions among genes regulating ovule development in Arabidopsis thaliana.

The INNER NO OUTER (INO) and AINTEGUMENTA (ANT) genes are essential for ovule integument development in Arabidopsis thaliana. Ovules of ino mutants initiate two integument primordia, but the outer integument primordium forms on the opposite side of the ovule from the normal location and undergoes no further development. The inner integument appears to develop normally, resulting in erect, unitegmic ovules that resemble those of gymnosperms.

A comparison of bronchial drainage treatments in cystic fibrosis.

We compared standard chest physical therapy and postural drainage (CPT/PD) with a new airway clearance therapy called high-frequency chest wall oscillation (HFCWO) in a group of stable cystic fibrosis (CF) patients. In this crossover trial, 29 CF patients (15 males, 14 females), aged 7-47 years that met the inclusion criteria were randomly assigned to alternate CPT/PD and HFCWO, on a daily basis, over a 4 day period. Each patient received 2 days of each form of therapy; treatment frequency and the length of treatment were the same for both techniques.

A national survey of cigarette smoking in fourth-form school children in New Zealand.

Aims: To determine the prevalence of cigarette smoking in 14 and 15 year old school children in New Zealand and to examine associated risk factors.

Methods: Nationwide cross-sectional survey of fourth-form school children in New Zealand by means of an anonymous self administered questionnaire in November 1992.

Results: Questionnaires from 14,097 fourteen and fifteen year-olds were analysed.

The Arabidopsis SUPERMAN Gene Mediates Asymmetric Growth of the Outer Integument of Ovules.

Arabidopsis superman (sup, also referred to as floral mutant10) mutants have previously been shown to have flowers with supernumerary stamens and reduced carpels as a result of ectopic expression of the floral homeotic gene APETALA3 (AP3). Here, we report that sup mutations also cause specific alterations in ovule development. Growth of the outer integument of wild-type ovules occurs almost exclusively on the abaxial side of the ovule, resulting in a bilaterally symmetrical hoodlike structure.

Protein Kinases in Zucchini (Characterization of Calcium-Requiring Plasma Membrane Kinases).

Using an in situ phosphorylation assay with zucchini (Cucurbita pepo L. cv Dark Green) seedling tissue, we have identified numerous polypeptides that are capable of acting as protein kinases. Total protein preparations from different organs contain different kinase profiles, but all are within the range of 55 to 70 kD.

The altered gravitropic response of the lazy-2 mutant of tomato is phytochrome regulated.

Shoots of the lazy-2 (lz-2) gravitropic mutant of tomato (Lycopersicon esculentum Mill.) have a normal gravitropic response when grown in the dark, but grow downward in response to gravity when grown in the light. Experiments were undertaken to investigate the nature of the light induction of the downward growth of lz-2 shoots.

In vitro resistance of the brown Norway rat acute myelocytic leukemia (BNML) to lymphokine-activated killer activity.

In in vivo allogeneic bone marrow transplantation studies with the Brown Norway (BN) rat as recipient and the WAG/Rij rat as allogeneic donor a significant graft-versus-leukemia (GVL) effect is observed. Studies were performed to investigate whether lymphokine-activated killer (LAK) cells play a role in this GVL effect. Splenocytes from WAG/Rij and BN rats were activated in vitro by recombinant human interleukin-2 (rhIL-2) for 5-6 days.

Alternative RNA splicing that is spatially regulated: generation of transcripts from the Antennapedia gene of Drosophila melanogaster with different protein-coding regions.

We have shown previously that transcription of the Drosophila homeotic gene Antennapedia results in four major RNA species which differ in long 5'- and 3'-untranslated sequences. The protein-coding portion of these transcripts, however, is located in exons common to all. Using RNase protection assays and further cDNA clone isolation, we have now detected two alternative splicing events between exons of this region.