Journal of chemical information and modeling
May 24, 2021
Lead optimization, a critical step in early stage drug discovery, involves making chemical modifications to a small-molecule ligand to improve properties such as binding affinity. We recently developed DeepFrag, a deep-learning model capable of recom...
International journal of molecular sciences
May 24, 2021
Obtaining an accurate description of protein structure is a fundamental step toward understanding the underpinning of biology. Although recent advances in experimental approaches have greatly enhanced our capabilities to experimentally determine prot...
International journal of molecular sciences
May 24, 2021
Predicting in vivo protein-DNA binding sites is a challenging but pressing task in a variety of fields like drug design and development. Most promoters contain a number of transcription factor (TF) binding sites, but only a small minority has been id...
International journal of molecular sciences
May 24, 2021
It is essential for future research to develop a new, reliable prediction method of DNA binding sites because DNA binding sites on DNA-binding proteins provide critical clues about protein function and drug discovery. However, the current prediction ...
Understanding the structural determinants of a protein's biochemical properties, such as activity and stability, is a major challenge in biology and medicine. Comparing computer simulations of protein variants with different biochemical properties is...
Journal of chemical information and modeling
May 19, 2021
Determining the properties of chemical molecules is essential for screening candidates similar to a specific drug. These candidate molecules are further evaluated for their target binding affinities, side effects, target missing probabilities, etc. C...
International journal of pharmaceutics
May 18, 2021
The current study utilized an artificial neural network (ANN) to generate computational models to achieve process optimization for a previously developed continuous liposome manufacturing system. The liposome formation was based on a continuous manuf...
Journal of speech, language, and hearing research : JSLHR
May 17, 2021
Purpose High-speed videoendoscopy (HSV) is an emerging, but barely used, endoscopy technique in the clinic to assess and diagnose voice disorders because of the lack of dedicated software to analyze the data. HSV allows to quantify the vocal fold osc...
Progress in biophysics and molecular biology
May 15, 2021
Medicinal plants serve as a valuable source of secondary metabolites since time immemorial. Computational Research in 21st century is giving more attention to medicinal plants for new drug design as pharmacological screening of bioactive compound was...
Annual review of biomedical data science
May 14, 2021
The COVID-19 (coronavirus disease 2019) pandemic has had a significant impact on society, both because of the serious health effects of COVID-19 and because of public health measures implemented to slow its spread. Many of these difficulties are fund...
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