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Computer-Aided Drug Discovery and Design: Recent Advances and Future Prospects
Computer-aided drug discovery and design involve the use of information technologies to identify and develop, on a rational ground, chemical...
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AI-Driven Enhancements in Drug Screening and Optimization
The greatest challenge in drug discovery remains the high rate of attrition across the different phases of the process, which cost the industry...
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Techniques for Develo** Reliable Machine Learning Classifiers Applied to Understanding and Predicting Protein:Protein Interaction Hot Spots
With machine learning now transforming the sciences, successful prediction of biological structure or activity is mainly limited by the extent and...
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Cellular Blood Flow Modeling with HemoCell
Many of the intriguing properties of blood originate from its cellular nature. Bulk effects, such as viscosity, depend on the local shear rates and...
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Alchemical Free Energy Workflows for the Computation of Protein-Ligand Binding Affinities
Alchemical free energy methods can be used for the efficient computation of relative binding free energies during preclinical drug discovery stages....
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HPC Framework for Performing in Silico Trials Using a 3D Virtual Human Cardiac Population as Means to Assess Drug-Induced Arrhythmic Risk
Following the 3 R’s principles of animal research—replacement, reduction, and refinement—a high-performance computational framework was produced to...
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High-Throughput Structure-Based Drug Design (HT-SBDD) Using Drug Docking, Fragment Molecular Orbital Calculations, and Molecular Dynamic Techniques
Structure-based drug design (SBDD) is rapidly evolving to be a fundamental tool for faster and more cost-effective methods of lead drug discovery....
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New Insights into Clinical Management for Sickle Cell Disease: Uncovering the Significant Pathways Affected by the Involvement of Sickle Cell Disease
One of the severe monogenic conditions with the highest prevalence in the globe is sickle cell disease. Although the significance of chronic anemia,...
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Big Data in Bioinformatics and Computational Biology: Basic Insights
The human genome was first sequenced in 1994. It took 10 years of cooperation between numerous international research organizations to reveal a...
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The Search for System’s Parameters: Statistical and Dynamical Description from Complex Network Analysis
The integration of physical and biological science styles is the key for facing the deluge of molecular level information that is becoming a real...
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Mathematical Modeling in the Study of Organisms and Their Parts
Mathematical modeling is a very powerful tool to understand natural phenomena. Such a tool carries its own assumptions and should always be used...
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From Cell States to Cell Fates: Control of Cell State Transitions
We examine the coordinated behavior of thousands of genes in cell fate transitions through genome expression as an integrated dynamical system using...
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Accelerating the Discovery and Design of Antimicrobial Peptides with Artificial Intelligence
Peptides modulate many processes of human physiology targeting ion channels, protein receptors, or enzymes. They represent valuable starting points...
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Natural Language Processing for Drug Discovery Knowledge Graphs: Promises and Pitfalls
Building and analyzing knowledge graphs (KGs) to aid drug discovery is a topical area of research. A salient feature of KGs is their ability to...
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A Blood Flow Modeling Framework for Stroke Treatments
Circulatory models can significantly help develop new ways to alleviate the burden of stroke on society. However, it is not always easy to know what...
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Hubs and Bottlenecks in Protein-Protein Interaction Networks
Protein-protein interaction networks (PPINs) represent the physical interactions among proteins in a cell. These interactions are critical in all...
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Molecular Modeling Techniques and In-Silico Drug Discovery
Molecular modeling is the technique to determine the overall structure of an unknown molecule, be it a small one or a macromolecule. The technique...
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Inference of Dynamic Growth Regulatory Network in Cancer Using High-Throughput Transcriptomic Data
Growth is regulated by gene expression variation at different developmental stages of biological processes such as cell differentiation, disease...
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Systems Biology Approaches to Understanding COVID-19 Spread in the Population
In essence, the COVID-19 pandemic can be regarded as a systems biology problem, with the entire world as the system, and the human population as the...
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Virtual Screening Process: A Guide in Modern Drug Designing
Due to its capacity to drastically cut the cost and time necessary for experimental screening of compounds, virtual screening (VS) has grown to be a...