Mol-CycleGAN - a generative model for molecular optimization

Designing a molecule with desired properties is one of the biggest challenges in drug development, as it requires optimization of chemical compound structures with respect to many complex properties. To augment the compound design process we introduce Mol-CycleGAN - a CycleGAN-based model that generates optimized compounds with high structural similarity to the original ones. Namely, given a molecule our model generates a structurally similar one with an optimized value of the considered property. We evaluate the performance of the model on selected optimization objectives related to structural properties (presence of halogen groups, number of aromatic rings) and to a physicochemical property (penalized logP). In the task of optimization of penalized logP of drug-like molecules our model significantly outperforms previous results

Human versus robots in the discovery and crystallization of gigantic polyoxometalates

The discovery of new gigantic molecules formed by self-assembly and crystal growth is challenging as it combines two contingent events; first is the formation of a new molecule, and second its crystallization. Herein, we construct a workflow that can be followed manually or by a robot to probe the envelope of both events and employ it for a new polyoxometalate cluster, Na6[Mo120Ce6O366H12(H2O)78]⋅200 H2O (1) which has a trigonal-ring type architecture (yield 4.3 % based on Mo). Its synthesis and crystallization was probed using an active machine-learning algorithm developed by us to explore the crystallization space, the algorithm results were compared with those obtained by human experimenters. The algorithm-based search is able to cover ca. 9 times more crystallization space than a random search and ca. 6 times more than humans and increases the crystallization prediction accuracy to 82.4±0.7 % over 77.1±0.9 % from human experimenters

Kulturbeschreibungen Bio Zierpflanzen (Geranien, Cyclamen, Capsicum, Frühjahrsviola, Schnittrosen, Schnittranunkeln, Gräser, Polsterstauden biologisch kultivieren und pflegen), die im Rahmen des BÖLN Bio Zierpflanzenprojektes erstellt wurden

Im Rahmen des BÖLN Bio Zierpflanzenprojektes (FKZ 11NA009) wurden acht Kulturdatenblätter/Kulturbeschreibungen für die Praxis erstellt. Diese wurden aus den Erfahrungen und Dokumentationen auf den Betrieben sowie den Erfahrungen von Spezielberatern zusammengestellt. Folgende Kulturdatenblätter wurden erstellt: •Geranien (Autoren: Andrea Servos und Lars Pirwitz) •Cyclamen (Autoren: Andrea Servos und Lars Pirwitz) •Capsicum (Autoren: Andrea Frankenberg, Mario Segler) •Frühjahrsviola (Autoren: Andrea Servos und Lars Pirwitz) •Schnittrosen (Autoren: Nicole Kern und Bernd Brüx) •Schnittranunkeln (Autoren: Nicole Kern und Bernd Brüx) •Gräser (Autoren: Nicole Kern und Klaus Bongartz) •Polsterstauden (Autoren: Nicole Kern und Klaus Bongartz

A fundamental test of the Higgs Yukawa coupling at RHIC in A+A collisions

Searches for the intermediate boson, $W^{\pm}$, the heavy quantum of the Weak Interaction, via its semi-leptonic decay, $W\to e +\nu$, in the 1970's instead discovered unexpectedly large hadron production at high $p_T$, notably $\pi^0$, which provided a huge background of $e^{\pm}$ from internal and external conversions. Methods developed at the CERN ISR which led to the discovery of direct-single-$e^{\pm}$ in 1974, later determined to be from the semi-leptonic decay of charm which had not yet been discovered, were used by PHENIX at RHIC to make precision measurements of heavy quark production in p-p and Au+Au collisions, leading to the puzzle of apparent equal suppression of light and heavy quarks in the QGP. If the Higgs mechanism gives mass to gauge bosons but not to fermions, then a proposal that all 6 quarks are nearly massless in a QGP, which would resolve the puzzle, can not be excluded. This proposal can be tested with future measurements of heavy quark correlations in A+A collisionsComment: 12 pages, 16 figures, 26th Winter Workshop on Nuclear Dynamics, Ocho Rios, Jamaica WI, January 2-9, 2010. Corrected citation of 1974 direct single lepton discover

Effects of the thermal environment on the bioenergetics of rainbow trout (Oncorhynchus mykiss) using group respirometry

Mittels Respirometrie wurden drei Versuche durchgeführt, um den Einfluss der Haltungstemperatur auf den Energiestoffwechsel von Regenbogenforellen in heimischer Aquakultur zu untersuchen. Es wurde festgestellt, dass der Wärmezuwachskoeffizient entgegen langläufiger Ansicht bei Regenbogenforellen stark von der Haltungstemperatur beeinflusst wird. Um die Methode der Gruppenrespirometrie zu validieren, wurden die Ergebnisse mit einem etablierten Modell verglichen und es wurde festgestellt, dass die Methode verlässliche Ergebnisse generieren kann. In einem zweiten Versuche wurde festgestellt, dass Kohlenhydrate bei unterschiedlichen Haltungstemperaturen unterschiedlich von Fischen metabolisiert werden. Bei niedrigen Temperaturen führen sie zu einem ähnlich niedrigen Energieverlust bei der Verstoffwechselung wie Fette. Bei höheren Temperaturen sind die Verluste bei Fetten allerdings signifikant niedriger. Im dritten Versuch konnte gezeigt werden, dass Proteine von Regenbogenforrelen bei 16,9°C am effizientesten metabolisiert werden und dass dieser Effekt unabhängig von der Zusammensetzung der Diät ist

Factors Associated with Food Insecurity among Individuals, Aged Sixty and Older, in Clark County, NV

Food insecurity is defined as a lack of consistent access to enough food for an active, healthy life. In Nevada, an estimated 80,000 individuals, aged 60 years or older, were food insecure in 2016. The primary aim of this study was to identify factors that are associated with food insecurity in older adults, aged sixty and older, in Clark County, NV. The secondary aim of this study was to identify which factors interact with each other to explain food insecurity among individuals aged sixty and older, in Clark County, NV. A secondary data analysis was conducted using data collected by Three Square Food Bank in Las Vegas, NV. Based on chi-square statistics, logistic regression models were calculated based on the levels of influence from the Social Ecological Model. Three regression models were calculated: Intrapersonal, Interpersonal, and Community. In the Intrapersonal model (χ2 = 119.839, df = 12, n = 409, p \u3c0.001), the statistically significant variables were ambulatory disability (p = 0.043), total unhealthy days due to poor physical and/or mental health within the past thirty days (p = 0.017), age group 60-64 (p = 0.042), money being the greatest barrier to accessing food on a regular basis (p = \u3c0.001), and being single (p = 0.014). In the Interpersonal model (χ2 = 42.281, df = 6, n = 277, p \u3c0.001), the statistically significant variables were participants that responded affirmatively to having to choose between paying for food versus medicine or medical care at least one or two times during the year (p = 0.040) and having to choose between paying for food versus rent or mortgage at least one or two times during the year (p = 0.033). In the Community model (χ2 = 17.612, df = 4, n = 408, p \u3c0.001), the statistically significant variables were participants that reported an easy walk to a transit (bus) stop near their home (p = 0.028) and safe, well-maintained sidewalks in their community (p = 0.025). The findings in this study suggest developing food interventions based on factors related to health, finances, and the built environment to reduce food insecurity in individuals, ages 60 and older, in Clark County, NV

The Evolving Landscape Of Mechanical Circulatory Support In The United States: Observations From National Registries

Mechanical circulatory support (MCS) is a rapidly evolving field. This dissertation describes trends in patient selection, device utilization, and outcomes for adult and pediatric patients receiving MCS in the United States by examining data from two national registries. Trends in adult MCS device recipients and their support outcomes were evaluated using data from the Interagency Registry for Mechanically Assisted Circulatory Support (INTERMACS), a national registry collecting detailed information for patients implanted with Food and Drug Administration (FDA)-approved durable MCS devices. Between June 2006 and December 2016, INTERMACS enrolled more than 19,000 patients. During this time, the widespread use of devices has expanded from a bridge-to-transplant to destination therapy in which the device is used for long term support as an alternative to transplant. This has resulted in use of devices in older patients with more comorbidities, proportionally less patients receiving transplants, and longer times on support. Currently, the majority of patients receive continuous flow ventricular assist devices (CF-VADs). For adult patients receiving CF-VADs, survival has improved in the most current era. This is observed in the crude (unadjusted) Kaplan-Meier survival estimates as well as multiphase parametric hazard modeling adjusted for pre-implant risk factors. Trends in pediatric MCS device recipients and their support outcomes were evaluated using data from the Pediatric Arm of the Interagency Registry for Mechanically Assisted Circulatory Support (PEDIMACS) which included 429 children enrolled between September 2012 and March 2017. Enrollment in the registry has increased, possibly indicating a growth in the application of pediatric MCS. Patient characteristics have remained stable. Device selection, however, is shifting based on patient age/size and patients are spending more time on device. Changing pediatric patient risk profiles highlight the need for risk-adjusted outcomes for evaluating pediatric MCS. By utilizing national registries, these analyses provide the most detailed description to date of MCS use in patients in the United States. The results provide evidence of continued the improvements in the outcomes for patients receiving CF-VADs. This information provides clearer expectations of support outcomes and will be useful for patient and physician decision making