Journal of chemical information and modeling
40293160
Retroviruses such as HIV cause significant diseases in humans and other organisms, making the discovery of antiretroviral (ARV) drugs a critical priority. While databases like ChEMBL contain valuable information, their complexity poses challenges. Th...
Journal of chemical information and modeling
40272990
The properties of biological materials like proteins and nucleic acids are largely determined by their primary sequence. Certain segments in the sequence strongly influence specific functions, but identifying these segments, or so-called motifs, is c...
Deep learning (DL) has become a powerful tool for the recognition and classification of biological sequences. However, conventional single-architecture models often struggle with suboptimal predictive performance and high computational costs. To addr...
Peptide toxicity prediction holds significant importance in drug development and biotechnology, as accurately identifying toxic peptide sequences is crucial for designing safer peptide-based drugs. This study proposes a deep learning-based model for ...
Protein sequence design in the context of small molecules, nucleotides and metals is critical to enzyme and small-molecule binder and sensor design, but current state-of-the-art deep-learning-based sequence design methods are unable to model nonprote...
Journal of chemical information and modeling
40105337
Cell-penetrating peptides (CPPs) are usually short oligopeptides with 5-30 amino acid residues. CPPs have been proven as important drug delivery vehicles into cells through different mechanisms, demonstrating their potential as therapeutic candidates...
Periodontal inflammation is a chronic condition affecting the tissues surrounding teeth. Initiated by dental plaque, it triggers an immune response leading to tissue destruction. The AIM-2 inflammasome regulates this response, and understanding its p...
Previous research showed that a peptide composed of three tyrosines (YYY) can turn into organic glass and cause strong adhesion between substrates via evaporation. However, the mechanisms of these processes remain unclear, and the exploration of appl...
This work presents Neural Optimization for Melting-temperature Enabled by Leveraging Translation (NOMELT), a novel approach for designing and ranking high-temperature stable proteins using neural machine translation. The model, trained on over 4 mill...
Physical chemistry chemical physics : PCCP
40183939
The high doses of bone morphogenetic proteins (BMPs) cause undesired side effects in skeletal tissue regeneration. An alternative approach is to use the bioactive knuckle epitope domain of BMP-2 (BMP2-KEP) with an open-arm structure as part of the pr...