4 research outputs found
AI is a viable alternative to high throughput screening: a 318-target study
: High throughput screening (HTS) is routinely used to identify bioactive small molecules. This requires physical compounds, which limits coverage of accessible chemical space. Computational approaches combined with vast on-demand chemical libraries can access far greater chemical space, provided that the predictive accuracy is sufficient to identify useful molecules. Through the largest and most diverse virtual HTS campaign reported to date, comprising 318 individual projects, we demonstrate that our AtomNetĀ® convolutional neural network successfully finds novel hits across every major therapeutic area and protein class. We address historical limitations of computational screening by demonstrating success for target proteins without known binders, high-quality X-ray crystal structures, or manual cherry-picking of compounds. We show that the molecules selected by the AtomNetĀ® model are novel drug-like scaffolds rather than minor modifications to known bioactive compounds. Our empirical results suggest that computational methods can substantially replace HTS as the first step of small-molecule drug discovery
A remote, fully oriented personalized program of physical exercise for women in follow-up after breast cancer treatment improves body composition and physical fitness
This study aimed to evaluate the efficacy of an individualized remote exercise program on the improvement of body composition and physical fitness of a heterogeneous group of patients who completed breast cancer treatment. This prospective study included 107 women aged 18 to 60, shortly after curative treatment for localized breast cancer, at the Erasto Gaertner Cancer Hospital (HEG) in Curitiba, PR, Brazil. Body composition, maximal oxygen consumption, and muscle resistance were evaluated after nine months of intervention while considering adherence to the program, level of physical activity, presence of binge eating disorder, tumor classification, and treatment type. Seventy-eight women (72.8%) adhered to the training program. Adherent participants showed significant changes in body mass ([-4.3Ā āĀ±Ā ā3.6] kg; pĀ ā<Ā ā0.000 1), body mass index ([-1.6Ā āĀ±Ā ā1.5] kgĀ·mā2; pĀ ā<Ā ā0.000 1), body fat (ā3.4%Ā āĀ±Ā ā3.1%; pĀ ā<Ā ā0.000 1), maximal oxygen consumption ([7.5Ā āĀ±Ā ā2.0] mlĀ·kgā1Ā·minā1); pĀ ā<Ā ā0.000 1), and abdominal resistance ([11.2Ā āĀ±Ā ā2.8] reps; pĀ ā<Ā ā0.000 1). In contrast, these variables did not change significantly in the non-adherent group. Among the adherent participants, those subclassified in the severe binge group showed a more noticeable reduction in body mass, body mass index, and body fat (pĀ ā<Ā ā0.05) than those in the non-binge group. Individualized remotely-guided physical exercise programs can improve the body composition and physical fitness of women undergoing post-breast cancer surveillance, regardless of pathological history or treatment
Induced Stress and Tactile Stimulation Applied to Primiparous does and their Consequences on Maternal Behavior, Human-Animal Relationships, and Future OffspringĖs Sexual Disorders
The aim of this study was to investigate whether tactile stimulation in rabbits during the gestation phase improve the maternal behavior and human-animal relationships as well as the effects on reproductive behavior of male kits when reached maturity compared to induced stress. A total of 33 primiparous New Zealand does were selected after pregnancy confirmation and allocated in a randomized complete block design. The treatments applied were as follows: (C) animals not stimulated during the experimental period; (TS) animals that received tactile stimulation; and (SS) does which were immobilized. The nest building behavior as well as the weight, sexual behavior, mortality, and semen analysis of the offspring was recorded. In addition, the novel object, flight distance, social isolation, and human-approach tests were conducted. Under the conditions of the present trial, TS animals showed more trust in the unfamiliar observer when compared to the other two treatments. The treatments applied to the females (TS and SS) were sufficient to confirm that the control group presented better values for the number of stillbirths and the proportion of deaths in the first week. Finally, the handling of does reduce the malesā ejaculation and sperm presence but not inhibited sexual behavior or impaired semen quality. It is possible to conclude that TS did not impair does welfare or maternal behavior and it improved the human-animal relationship, however there was a negative impact on the litter. More studies that directly assess impact on the future reproductive capacity of the offspring are necessary.info:eu-repo/semantics/acceptedVersio