CREMP: Conformer-rotamer ensembles of macrocyclic peptides for machine learning.

Computational and machine learning approaches to model the conformational landscape of macrocyclic peptides have the potential to enable rational design and optimization. However, accurate, fast, and scalable methods for modeling macrocycle geometries remain elusive. Recent deep learning approaches have significantly accelerated protein structure prediction and the generation of small-molecule conformational ensembles, yet similar progress has not been made for macrocyclic peptides due to their unique properties.

Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of β-Glucocerebrosidase.

β-Glucocerebrosidase (GBA/GCase) mutations leading to misfolded protein cause Gaucher's disease and are a major genetic risk factor for Parkinson's disease and dementia with Lewy bodies. The identification of small molecule pharmacological chaperones that can stabilize the misfolded protein and increase delivery of degradation-prone mutant GCase to the lysosome is a strategy under active investigation. Here, we describe the first use of fragment-based drug discovery (FBDD) to identify pharmacological chaperones of GCase.

Incidence of selected cancers in Non-Hispanic American Indian and Alaska Native adolescent and young adult populations, 1999-2019.

Purpose: Studies have highlighted geographic variation in cancer incidence rates among American Indian and Alaska Native (AI/AN) populations. This is the first study to comprehensively evaluate incidence rates and trends among non-Hispanic AI/AN (NH-AI/AN) adolescents and young adults (AYAs) ages 15-39 years.

Methods: Using the United States Cancer Statistics AI/AN Incidence Analytic Database, we identified all malignant cancer cases for NH-AI/AN AYA populations for the years 1999-2019.

Interactive Quantum Chemistry Enabled by Machine Learning, Graphical Processing Units, and Cloud Computing.

Modern quantum chemistry algorithms are increasingly able to accurately predict molecular properties that are useful for chemists in research and education. Despite this progress, performing such calculations is currently unattainable to the wider chemistry community, as they often require domain expertise, computer programming skills, and powerful computer hardware. In this review, we outline methods to eliminate these barriers using cutting-edge technologies.

The Burden of Rare Cancers in North America.

Background: Rare cancers are difficult to study owing to their infrequent diagnosis. Using aggregate incidence data from population-based cancer registries in Europe, the Surveillance of Rare Cancers in Europe project compiled a list of clinically relevant, topography and morphology defined rare cancers operationally defined as having a crude annual incidence rate of <6 per 100,000 persons. In 2020, this list of rare cancers was updated.

Pancreatic cancer survival trends in the US from 2001 to 2014: a CONCORD-3 study.

Background: Survival from pancreatic cancer is low worldwide. In the US, the 5-year relative survival has been slightly higher for women, whites and younger patients than for their counterparts, and differences in age and stage at diagnosis [Corrections added Nov 16, 2022, after first online publication: a new affiliation is added to Maja Nikšić] may contribute to this pattern. We aimed to examine trends in survival by race, stage, age and sex for adults (15-99 years) diagnosed with pancreatic cancer in the US.

A Network Analysis of the Relationship Between Mental and Physical Health in Unsheltered Homeless Persons in Los Angeles County.

Homelessness is a public health crisis both nationally, in the United States, and internationally. Nevertheless, due to the hidden vulnerabilities of persons who are without shelter, little is known about their experiences during periods of homelessness. The present research adopts a network approach that conceptualizes how the major risk factors of homelessness interact, namely substance abuse problems, poor mental health, disability, and exposure to physical or sexual violence by an intimate partner.

The impact of employment programs on common mental disorders: A systematic review.

Background: While employment programs were not created with the intent to improve common mental disorders (CMDs), they may have a positive impact on the prevalence, incidence, and severity of CMD by reducing poverty and increasing access to economic mobility.

Aim: To examine and synthesize the available quantitative evidence of the impact of employment programs on outcomes of CMD.

Methods: Embase, Econlit, Global Health, MEDLINE, APA PsychINFO, and Social Policy and Practice were searched for experimental and quasi-experimental studies which investigated the impact of employment programs on primary and secondary outcomes of a CMD.

Risk of clear-cell adenocarcinoma of the vagina and cervix among US women with potential exposure to diethylstilbestrol in utero.

Purpose: Women exposed to diethylstilbestrol (DES) in utero were at elevated risk of clear-cell adenocarcinoma of the vagina and cervix (CCA) as young women. Previous research suggested that this elevated risk of CCA may persist into adulthood. We extended a published analysis to measure CCA risk as these women aged.

Bringing chemical structures to life with augmented reality, machine learning, and quantum chemistry.

Visualizing 3D molecular structures is crucial to understanding and predicting their chemical behavior. However, static 2D hand-drawn skeletal structures remain the preferred method of chemical communication. Here, we combine cutting-edge technologies in augmented reality (AR), machine learning, and computational chemistry to develop MolAR, an open-source mobile application for visualizing molecules in AR directly from their hand-drawn chemical structures.

Chiral photochemistry of achiral molecules.

Chirality is a molecular property governed by the topography of the potential energy surface (PES). Thermally achiral molecules interconvert rapidly when the interconversion barrier between the two enantiomers is comparable to or lower than the thermal energy, in contrast to thermally stable chiral configurations. In principle, a change in the PES topography on the excited electronic state may diminish interconversion, leading to electronically prochiral molecules that can be converted from achiral to chiral by electronic excitation.

Clinical Evaluation of Intraoral Suture Patterns Using Poliglecaprone 25 in Greyhound Dogs.

To evaluate healing and complications of extraction sites closed with a simple interrupted pattern (SI) and a simple continuous (SC) suture pattern in a prospective randomized clinical trial. Greyhounds were selected from a rescue with a standardized environment and naturally occurring disease. Surgical extractions were performed (35 sites) and all mucogingival flaps were closed with 4-0 poliglecaprone 25 using either SI or SC randomly assigned by surgical site.

Disparities in cervical cancer survival in the United States by race and stage at diagnosis: An analysis of 138,883 women diagnosed between 2001 and 2014 (CONCORD-3).

Objective: During 2000-2014, age-standardized five-year net survival for cervical cancer was 63-64% in the United States. Using data from CONCORD-3, we analyzed cervical cancer survival trends by race, stage and period of diagnosis.

Methods: Data from 41 state-wide population-based cancer registries on 138,883 women diagnosed with cervical cancer during 2001-2014 were available.

ChemPix: automated recognition of hand-drawn hydrocarbon structures using deep learning.

Inputting molecules into chemistry software, such as quantum chemistry packages, currently requires domain expertise, expensive software and/or cumbersome procedures. Leveraging recent breakthroughs in machine learning, we develop ChemPix: an offline, hand-drawn hydrocarbon structure recognition tool designed to remove these barriers. A neural image captioning approach consisting of a convolutional neural network (CNN) encoder and a long short-term memory (LSTM) decoder learned a mapping from photographs of hand-drawn hydrocarbon structures to machine-readable SMILES representations.

Unmasking the -Stilbene Phantom State via Vacuum Ultraviolet Time-Resolved Photoelectron Spectroscopy and Multiple Spawning.

We present the first vacuum ultraviolet time-resolved photoelectron spectroscopy (VUV-TRPES) study of photoisomerization dynamics in the paradigmatic molecule -stilbene. A key reaction intermediate in its dynamics, known as the phantom state, has often been invoked but never directly detected in the gas phase. We report direct spectral signatures of the phantom state in isolated -stilbene, observed and characterized through a combination of VUV-TRPES and multiple spawning (AIMS) nonadiabatic dynamics simulations of the channel-resolved observable.

Cancer Incidence Projections in the United States Between 2015 and 2050.

Introduction: The number of adults entering the age groups at greatest risk for being diagnosed with cancer is increasing. Projecting cancer incidence can help the cancer control community plan and evaluate prevention strategies aimed at reducing the growing number of cancer cases.

Methods: We used data from the Surveillance, Epidemiology, and End Results Program and the US Census Bureau to estimate average, annual, age-standardized cancer incidence rates and case counts (for all sites combined and top 22 invasive cancers) in the US for 2015 and to project cancer rates and counts to 2050.

The histology of brain tumors for 67 331 children and 671 085 adults diagnosed in 60 countries during 2000-2014: a global, population-based study (CONCORD-3).

Background: Global variations in survival for brain tumors are very wide when all histological types are considered together. Appraisal of international differences should be informed by the distribution of histology, but little is known beyond Europe and North America.

Methods: The source for the analysis was the CONCORD database, a program of global surveillance of cancer survival trends, which includes the tumor records of individual patients from more than 300 population-based cancer registries.

Cancer Incidence in Older Adults in the United States: Characteristics, Specificity, and Completeness of the Data.

Introduction: The number of cancer cases in the United States continues to grow as the number of older adults increases. Accurate, reliable and detailed incidence data are needed to respond effectively to the growing human costs of cancer in an aging population. The purpose of this study was to examine the characteristics of incident cases and evaluate the impact of death-certificate-only (DCO) cases on cancer incidence rates in older adults.

Incidence of and Trends in the Leading Cancers With Elevated Incidence Among American Indian and Alaska Native Populations, 2012-2016.

Cancer incidence varies among American Indian and Alaska Native (AI/AN) populations, as well as between AI/AN and White populations. This study examined trends for cancers with elevated incidence among AI/AN compared with non-Hispanic White populations and estimated potentially avoidable incident cases among AI/AN populations. Incident cases diagnosed during 2012-2016 were identified from population-based cancer registries and linked with the Indian Health Service patient registration databases to improve racial classification of AI/AN populations.

Trends in short-term survival from distant-stage cutaneous melanoma in the United States, 2001-2013 (CONCORD-3).

Background: Survival from metastatic cutaneous melanoma is substantially lower than for localized disease. Treatments for metastatic melanoma have been limited, but remarkable clinical improvements have been reported in clinical trials in the last decade. We described the characteristics of US patients diagnosed with cutaneous melanoma during 2001-2013 and assessed trends in short-term survival for distant-stage disease.

Voice-controlled quantum chemistry.

Over the past decade, artificial intelligence has been propelled forward by advances in machine learning algorithms and computational hardware, opening up myriads of new avenues for scientific research. Nevertheless, virtual assistants and voice control have yet to be widely used in the natural sciences. Here, we present ChemVox, an interactive Amazon Alexa skill that uses speech recognition to perform quantum chemistry calculations.

Prostate Cancer Incidence and Survival, by Stage and Race/Ethnicity - United States, 2001-2017.

Among U.S. men, prostate cancer is the second leading cause of cancer-related death (1).

Pediatric cancer mortality and survival in the United States, 2001-2016.

Background: Although pediatric cancer mortality and survival have improved in the United States over the past 40 years, differences exist by age, race/ethnicity, cancer site, and economic status. To assess progress, this study examined recent mortality and survival data for individuals younger than 20 years.

Methods: Age-adjusted death rates were calculated with the National Vital Statistics System for 2002-2016.