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Development of a chemogenomics library for phenotypic screening
With the development of advanced technologies in cell-based phenotypic screening, phenotypic drug discovery (PDD) strategies have re-emerged as...
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Evaluation of deep and shallow learning methods in chemogenomics for the prediction of drugs specificity
Chemogenomics, also called proteochemometrics, covers a range of computational methods that can be used to predict protein–ligand interactions at...
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Molecular Docking for Virtual Screening of Potential Active Ingredients in Chinese Medicines
Traditional Chinese medicine (TCM) plays a vital role in the prevention and treatment of various diseases for thousands of years. It is of great...
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Characterization of Crystals Isolated from the Caesalpinia sappan Seeds: A Comparative In Silico Analysis on Bioactivity of Sappan Diterpenoids
Objective. Caesalpinia sappan is a genus of plants belonging to the family Fabaceae found in East and Southeast Asia. Pharmacologically, species of...
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Vaxi-DL: An Artificial Intelligence-Enabled Platform for Vaccine Development
Vaccine development is a complex and long process. It involves several steps, including computational studies, experimental analyses, animal model...
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Databases for Drug Discovery and Development
Computational drug design and discovery have taken center stage attention during the time of COVID-19. The science community acknowledges the...
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From Genomic Research to Chemical Biology
Another reason why the development of new drugs is difficult is grounded in genomic research. The genome codes for about 23,000 genes, that is, sites...
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Unraveling the Mechanisms of Cannabidiol’s Pharmacological Actions: A Comprehensive Research Overview
Cannabis sativa has long been used for neurological and psychological healing. Recently, cannabidiol (CBD) extracted from cannabis sativa has gained...
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A study of the interaction space of two lactate dehydrogenase isoforms (LDHA and LDHB) and some of their inhibitors using proteochemometrics modeling
Lactate dehydrogenase (LDH) is a tetramer enzyme that converts pyruvate to lactate reversibly. This enzyme becomes important because it is associated...
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Progress on open chemoinformatic tools for expanding and exploring the chemical space
The concept of chemical space is a cornerstone in chemoinformatics, and it has broad conceptual and practical applicability in many areas of...
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SMILES-Based Bioactivity Descriptors to Model the Anti-dengue Virus Activity: A Case Study
The present work aims to demonstrate the significance of the newly suggested bioactivity descriptorsBioactivity descriptors (so-called...
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ExCAPE-DB: an integrated large scale dataset facilitating Big Data analysis in chemogenomics
Chemogenomics data generally refers to the activity data of chemical compounds on an array of protein targets and represents an important source of...
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Exploring genetic targets of psoriasis using genome wide association studies (GWAS) for drug repurposing
Psoriasis is a chronic inflammatory disease causing itching in the body and pain in the joints. Currently, no permanent cure is available at a...
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Combatting over-specialization bias in growing chemical databases
BackgroundPredicting in advance the behavior of new chemical compounds can support the design process of new products by directing the research...
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Structural Information and Drug–Enzyme Interaction of the Non-Nucleoside Reverse Transcriptase Inhibitors Based on Computational Chemistry Approaches
Non-nucleoside reverse transcriptase inhibitors, such as nevirapine, TIBO, HEPT, and efavirenz, are very specific to HIV-1 reverse transcriptase...
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Generative chemistry: drug discovery with deep learning generative models
The de novo design of molecular structures using deep learning generative models introduces an encouraging solution to drug discovery in the face of...
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Applications of Omics Technologies in Livestock Production, Improvement and Sustainability
The livestock industry is facing a massive challenge to meet the increasing demand for livestock-based commodities. Decreasing fertility, immunity,...
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IDSM ChemWebRDF: SPARQLing small-molecule datasets
The Resource Description Framework (RDF), together with well-defined ontologies, significantly increases data interoperability and usability. The...
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Multi-task generative topographic map** in virtual screening
The previously reported procedure to generate “universal” Generative Topographic Maps (GTMs) of the drug-like chemical space is in practice a...
