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Computational Toxicological Aspects in Drug Design and Discovery, Screening Adverse Effects
Toxicological aspects represent a fundamental step in the process of drug design and discovery. There are multiple platforms available, and recently...
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De novo drug design based on Stack-RNN with multi-objective reward-weighted sum and reinforcement learning
Abstract ContextIn recent decades, drug development has become extremely important as different new diseases have emerged. However, drug discovery is...
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Applying I-Optimal Design for Tuning Internal Cavity of Hollow Mesoporous Silica Nanoparticles for 5-Fluorouracil Delivery: Investigating Drug-Loading/Releasing Behavior and Biocompatibility Properties
Hollow mesoporous silica nanoparticles (HMSNs) are promising drug carriers due to their large surface area, high porosity, and biocompatibility. In...
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Cyclic Isothiourea in Drug Design
The present minireview concerns the application of cyclic isothiourea moiety (with endocyclic sulfur atom) in drug design and includes the examples...
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Design of point-of-care electrochemical sensor for therapeutic drug monitoring of ofloxacin in biological fluids
A disposable screen-printed sensor has been crafted specifically for therapeutic drug monitoring purposes, particularly for detecting ofloxacin in...
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LEADD: Lamarckian evolutionary algorithm for de novo drug design
Given an objective function that predicts key properties of a molecule, goal-directed de novo molecular design is a useful tool to identify molecules...
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Nanostructured Devices Based on Block Copolymer Assemblies for Drug Delivery: Designing Structures for Enhanced Drug Function
Block copolymers spontaneously assemble into nanoscaled polymeric micelles, which have significant potential as drug carriers. Following much work...
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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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Conditional reduction of the loss value versus reinforcement learning for biassing a de-novo drug design generator
Deep learning has demonstrated promising results in de novo drug design. Often, the general pipeline consists of training a generative model (G) to...
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Generative schemes for drug design with shape captioning
We present three related schemes to generate novel molecules based on seed molecule; all the methods use as input the voxelized representation of the...
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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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Smart Drug Nanoparticles from Microorganisms and Drug Delivery
Smart drug nanoparticles are a type of drug delivery system that uses nanomaterials, typically made of biocompatible materials such as lipids or...
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Design, Synthesis, Molecular Docking, Drug-Likeness/ADMET and Molecular Dynamics Studies of Thiazolyl Benzenesulfonamide Carboxylates as Antimalarial Agents
In this work, nine novel thiazole derivatives of substituted benzenesulfonamide carboxylate were designed, synthesized and characterized ( 1 H NMR, 13 C...
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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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Drug Delivery Using Carbon Nanomaterials
Carbon nanomaterials (CNs) possess unique physical, chemical, and physiological properties that make them highly valuable as carriers for...
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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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Biobased Nanomaterials in Drug Delivery
Biobased nanomaterials have emerged as a pivotal element in modern drug delivery, garnering substantial attention within scientific research. These...
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Controlled Drug Delivery System
This comprehensive chapter delves into the world of controlled drug delivery systems, exploring their fundamental aspects, advancements, and future...
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Modeling Reaction Mechanism of Cocaine Hydrolysis and Rational Drug Design for Therapeutic Treatment of Cocaine Abuse
Cocaine is a widely abused heterocyclic drug and there is no available anti-cocaine therapeutic. The disastrous medical and social consequences of...