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Computer-aided drug design
Computer-Aided Drug Design tools are now an indispensable part of drug discovery that have made key contributions to the development of drugs. In...
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Design of bio-oil additives via molecular signature descriptors using a multi-stage computer-aided molecular design framework
Direct application of bio-oil from fast pyrolysis as a fuel has remained a challenge due to its undesirable attributes such as low heating value,...
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Computer-aided drug design supporting sunscreen research: a showcase study using previously synthesized hybrid UV filter-antioxidant compounds
ContextAlthough quantum mechanical calculations have proven effective in accurately predicting UV absorption and assessing the antioxidant potential...
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Glioma-Targeted Therapeutics: Computer-Aided Drug Design Prospective
Amongst the several types of brain cancers known to humankind, glioma is one of the most severe and life-threatening types of cancer, comprising 40%...
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Computer-aided design of novel cellobiose 2-epimerase for efficient synthesis of lactulose using lactose
Cellobiose 2-epimerase (CE) is ideally suited to synthesize lactulose from lactose, but the poor thermostability and catalytic efficiency restrict...
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Computer-Aided Conformation-Dependent Design of Copolymer Sequences
A survey is given of the simulation methods as applied to the design of nontrivial sequences in synthetic copolymers aimed at achieving desired...
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Identification, Characterization, and Computer-Aided Rational Design of a Novel Thermophilic Esterase from Geobacillus subterraneus, and Application in the Synthesis of Cinnamyl Acetate
Investigation of a novel thermophilic esterase gene from Geobacillus subterraneus DSMZ 13552 indicated a high amino acid sequence similarity of 25.9%...
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Computer-Aided Multi-Epitope Based Vaccine Design Against Monkeypox Virus Surface Protein A30L: An Immunoinformatics Approach
Monkeypox, a viral zoonotic disease resembling smallpox, has emerged as a significant national epidemic primarily in Africa. Nevertheless, the recent...
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Computer-aided design of molecularly imprinted polymer reinforced by double hybrid monomers for selective purification of hydroxycamptothecin
AbstractA kind of hydroxycamptothecin (HCPT) hybrid molecularly imprinted polymer (AT/MA-HMIPs) with high selectivity and hard silicon skeleton was...
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Hit discovery of potential CDK8 inhibitors and analysis of amino acid mutations for cancer therapy through computer-aided drug discovery
Cyclin-dependent kinase 8 (CDK8) has emerged as a promising target for inhibiting cancer cell function, intensifying efforts towards the development...
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Rational identification of small molecules derived from 9,10-dihydrophenanthrene as potential inhibitors of 3CLpro enzyme for COVID-19 therapy: a computer-aided drug design approach
Small molecules such as 9,10-dihydrophenanthrene derivatives have remarkable activity toward inhibition of SARS-CoV-2 3CL pro and COVID-19...
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Computer-Aided Drug Design and ADMET of Novel Potent Dengue Virus NS-5 Inhibitors
In furtherance of our previous study on some dengue virus (DENV) NS-5 protease inhibitors, which provided us with a lead compound exhibiting high...
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Adaptive language model training for molecular design
The vast size of chemical space necessitates computational approaches to automate and accelerate the design of molecular sequences to guide...
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Computer-Aided Drug Design: from Discovery of Novel Pharmaceutical Agents to Systems Pharmacology
AbstractNew drug discovery is based on analysis of existing information about the pathological mechanisms, molecular targets, and ligands, which can...
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RetroBioCat as a computer-aided synthesis planning tool for biocatalytic reactions and cascades
As the enzyme toolbox for biocatalysis has expanded, so has the potential for the construction of powerful enzymatic cascades for efficient and...
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Computer-Aided Tissue Engineering Methods and Protocols
This volume details protocols encompassing different aspects of computer aided design and manufacturing of 3D scaffolds and biofabricated constructs...
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Monte Carlo optimization based QSAR modeling, molecular docking studies, and ADMET predictions of compounds with antiMES activity
The paper deals with quantitative structure–activity relationship (QSAR) modeling-based Monte Carlo optimization. The molecular descriptors involve...
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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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