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Biostatistical Investigation Using Docking Mechanism and Its Database to Investigate Drug Design, Drug Discovery, Drug Metabolism and Prediction Via Drug–Drug Interactions
Molecular docking is an important tool for structure-based drug design and is being widely used to study molecular interactions with proteins at...
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Polyethylene Glycol–Based Polymer-Drug Conjugates: Novel Design and Synthesis Strategies for Enhanced Therapeutic Efficacy and Targeted Drug Delivery
Due to their potential to enhance therapeutic results and enable targeted drug administration, polymer-drug conjugates that use polyethylene glycol...
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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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Applications of Evolutionary Computation in Drug Design
Evolutionary algorithms have been widely adopted for solving many of the complex tasks involved in drug design. Here, applications to two different...
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De novo drug design as GPT language modeling: large chemistry models with supervised and reinforcement learning
In recent years, generative machine learning algorithms have been successful in designing innovative drug-like molecules. SMILES is a sequence-like...
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MolScore: a scoring, evaluation and benchmarking framework for generative models in de novo drug design
Generative models are undergoing rapid research and application to de novo drug design. To facilitate their application and evaluation, we present...
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ReMODE: a deep learning-based web server for target-specific drug design
Deep learning (DL) and machine learning contribute significantly to basic biology research and drug discovery in the past few decades. Recent...
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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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The AI-driven Drug Design (AIDD) platform: an interactive multi-parameter optimization system integrating molecular evolution with physiologically based pharmacokinetic simulations
Computer-aided drug design has advanced rapidly in recent years, and multiple instances of in silico designed molecules advancing to the clinic have...
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Integrating synthetic accessibility with AI-based generative drug design
Generative models are frequently used for de novo design in drug discovery projects to propose new molecules. However, the question of whether or not...
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Design of supramolecular nanosheets for drug delivery applications
Two specific concepts have emerged in the field of materials science over the last several decades: nanosheets and supramolecular polymers. More...
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Factors Affecting the Design of Nasal Drug Delivery System
Over the recent years, many strategies have improved the delivery of bioactive agents to the brain, improving the treatment of several pathologies....
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Formulation, design and optimization of antidiabetic drug loaded microspheres
AbstractThe present research aim is to develop the tablet formulation containing microspheres and encapsulating microsphere with antidiabetic drug...
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Structure-Based Drug Design of RdRp Inhibitors against SARS-CoV-2
The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has caused a worldwide pandemic since 2019, spreading rapidly and posing a...
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Fragment-based drug design of novel inhibitors targeting lipoprotein (a) kringle domain KIV-10-mediated cardiovascular disease
Cardiovascular diseases (CVDs) are the leading cause of death globally, attributed to a complex etiology involving metabolic, genetic, and...
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Importance of Inter-residue Contacts for Understanding Protein Folding and Unfolding Rates, Remote Homology, and Drug Design
Inter-residue interactions in protein structures provide valuable insights into protein folding and stability. Understanding these interactions can...
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Deep generative model for drug design from protein target sequence
Drug discovery for a protein target is a laborious and costly process. Deep learning (DL) methods have been applied to drug discovery and...
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Rod-shaped hollow mesoporous silica drug delivery system: synthetic design, ibuprofen delivery, and optical imaging
In this work, we proposed a synthesis strategy for a novel drug delivery system (DDS) composed of rod-shaped hollow mesoporous silica core and...
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Intraocular nano-microscale drug delivery systems for glaucoma treatment: design strategies and recent progress
Glaucoma is a leading cause of irreversible visual impairment and blindness, affecting over 76.0 million people worldwide in 2020, with a predicted...
