We are witnessing a steep increase in model development initiatives in genomics that employ high-end machine learning methodologies. Of particular interest are models that predict certain genomic characteristics based solely on DNA sequence. These mo...
Xenobiotica; the fate of foreign compounds in biological systems
Aug 21, 2024
Unexpected metabolism could lead to the failure of many late-stage drug candidates or even the withdrawal of approved drugs. Thus, it is critical to predict and study the dominant routes of metabolism in the early stages of research.We describe the d...
Human intellectual restlessness originates from the need for knowledge of the modern world. The financial world is struggling to prototype accurate and fast data at low risk. The quantum approach to finance can support this desire. The goal of this p...
Journal of chemical information and modeling
Jul 16, 2024
Computational approaches are widely applied in drug discovery to explore properties related to bioactivity, physiochemistry, and toxicology. Over at least the last 20 years, the exploitation of machine learning on molecular data sets has been used to...
Many drug molecules contain functional groups, resulting in a torsional barrier corresponding to rotation around the bond linking the fragments. In medicinal chemistry and pharmaceutical sciences, inclusive of drug design studies, the exact calculati...
Neural networks : the official journal of the International Neural Network Society
Jul 8, 2024
Quantum Architecture Search (QAS) has shown significant promise in designing quantum circuits for Variational Quantum Algorithms (VQAs). However, existing QAS algorithms primarily explore circuit architectures within a discrete space, which is inhere...
Journal of chemical information and modeling
Jun 25, 2024
We examined pretraining tasks leveraging abundant labeled data to effectively enhance molecular representation learning in downstream tasks, specifically emphasizing graph transformers to improve the prediction of ADMET properties. Our investigation ...
RNA sequence information holds immense potential as a drug target for diagnosing various RNA-mediated diseases and viral/bacterial infections. Massively parallel complementary DNA (c-DNA) sequencing helps but results in a loss of valuable information...
Rare tautomeric forms of nucleobases can lead to Watson-Crick-like (WC-like) mispairs in DNA, but the process of proton transfer is fast and difficult to detect experimentally. NMR studies show evidence for the existence of short-time WC-like guanine...
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