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Applying polypharmacology approach for drug repurposing for SARS-CoV2
Exploring the new therapeutic indications of known drugs for treating COVID-19, popularly known as drug repurposing, is emerging as a pragmatic...
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Artificial Neural Network-Based Study Predicts GS-441524 as a Potential Inhibitor of SARS-CoV-2 Activator Protein Furin: a Polypharmacology Approach
Furin, a pro-protein convertase, plays a significant role as a biological scissor in bacterial, viral, and even mammalian substrates which in turn...
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DrugEx v2: de novo design of drug molecules by Pareto-based multi-objective reinforcement learning in polypharmacology
In polypharmacology drugs are required to bind to multiple specific targets, for example to enhance efficacy or to reduce resistance formation....
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Testing the predictive power of reverse screening to infer drug targets, with the help of machine learning
Estimating protein targets of compounds based on the similarity principle —similar molecules are likely to show comparable bioactivity—is a...
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Computational screening for investigating the synergistic regulatory potential of drugs and phytochemicals in combination with 2-deoxy-D-glucose against SARS-CoV-2
COVID-19 disease caused by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) was declared a global pandemic by the World Health...
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Chemical proteomics reveals the target landscape of 1,000 kinase inhibitors
Medicinal chemistry has discovered thousands of potent protein and lipid kinase inhibitors. These may be developed into therapeutic drugs or chemical...
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Adapting the DeepSARM approach for dual-target ligand design
The structure–activity relationship (SAR) matrix (SARM) methodology and data structure was originally developed to extract structurally related...
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DrugEx v3: scaffold-constrained drug design with graph transformer-based reinforcement learning
Rational drug design often starts from specific scaffolds to which side chains/substituents are added or modified due to the large drug-like chemical...
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Chemical Proteomics: From Chemical Probe to Target Protein
Affinity chromatography plays a central role in chemical proteomics. As shown in Fig. 14.1, the chemical probe to be investigated is immobilized on a...
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A triple farnesoid X receptor and peroxisome proliferator-activated receptor α/δ activator reverses hepatic fibrosis in diet-induced NASH in mice
Non-alcoholic steatohepatitis (NASH) - a hepatic manifestation of the metabolic syndrome - is a multifactorial disease with alarming global...
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Data structures for computational compound promiscuity analysis and exemplary applications to inhibitors of the human kinome
Small molecules with multi-target activity, also termed promiscuous compounds, are increasingly considered for pharmaceutical applications. The use...
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ProfhEX: AI-based platform for small molecules liability profiling
Off-target drug interactions are a major reason for candidate failure in the drug discovery process. Anticipating potential drug’s adverse effects in...
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HD_BPMDS: a curated binary pattern multitarget dataset of Huntington’s disease–targeting agents
The discovery of both distinctive lead molecules and novel drug targets is a great challenge in drug discovery, which particularly accounts for...
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Polypharmacology-based ceritinib repurposing using integrated functional proteomics
Targeted drugs are effective when they directly inhibit strong disease drivers, but only a small fraction of diseases feature defined actionable...
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Design of a covalent protein-protein interaction inhibitor of SRPKs to suppress angiogenesis and invasion of cancer cells
Serine–arginine (SR) proteins are splicing factors that play essential roles in both constitutive and alternative pre-mRNA splicing. Phosphorylation...
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Two years of explicit CiTO annotations
Citations are an essential aspect of research communication and have become the basis of many evaluation metrics in the academic world. Some see...
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Fine-tuning of a generative neural network for designing multi-target compounds
Exploring the origin of multi-target activity of small molecules and designing new multi-target compounds are highly topical issues in pharmaceutical...
