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 AtomNet® 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 AtomNet® 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

Detection of human papilloma virus in potentially malignant and malignant lesions of the oral cavity and a study of associated risk factors

Background: Squamous cell carcinoma of the head and neck is the 6 th most frequently occurring cancer worldwide, with over 400,000 cases projected annually. Multiple factors such as tobacco, alcohol, irradiation, virus, and chronic irritants are involved in the development of oral squamous cell carcinomas (OSCCs). The most important risk factors are chronic exposure to tobacco and alcohol. Although the evidence that implicates virus is increasing, particularly (human papillomavirus [HPV]), in the carcinogenesis process, the role of virus is not well established. Aim and Objective: This study is designed to assess the presence of HPV in potentially malignant and malignant lesions of the oral cavity as well as to correlate the presence of HPV with addictive habits and histopathological grading of the disease. Materials and Methods: Biopsy samples of OSCC and potentially malignant lesions were obtained and 3, 5 μm thickness sections were cut using a microtome. The sections were collected using a sterile brush and transferred to an Eppendorf tube. DNA extraction and polymerase chain reaction for the detection of HPV were done. Results and Conclusion: The association between histopathological grading and presence of HPV was assessed using Chi-square test and the values thus obtained were found to be statistically significant. HPV was more predominantly seen in well-differentiated carcinomas and moderately differentiated carcinomas as compared to poorly differentiated carcinomas