drug designation Articles
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Artificial Intelligence for New Drug Design
A Technology Platform for Deep-Learning-Based de novo Drug Design Digital tools are a key to shortening the development of active pharmaceutical ingredients and thus market-ready drugs and therapies. Big data and artificial intelligence (AI) can significantly accelerate many processes and make them more efficient. The Paris, Francebased start-up Iktos is developing a proprietary AI technology for ...
By Iktos
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Artificial Intelligence for New Drug Design
Iktos Develops a Technology Platform for Deep Learning-Based de novo Drug Development Digital tools are a key to shortening the development of active pharmaceutical ingredients and thus market-ready drugs and therapies. Big data and artificial intelligence (AI) can significantly accelerate many processes and make them more efficient. The Paris, France-based start-up Iktos is developing a ...
By Iktos
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Integrating Synthetic Accessibility with AI-based Generative Drug Design
Abstract Generative models are frequently used for de novo design in drug discovery projects to propose new molecules. However, the question of whether or not the generated molecules can be synthesized is not systematically taken into account during generation, even though being able to synthesize the generated molecules is a fundamental requirement for such methods to be useful in practice. ...
By Iktos
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Structure-Based Drug Design with Multi-Task Learning and Data Augmentation
Abstract With rapid advances in machine learning methods and the availability of vast amounts of chemical data, structure-based drug design is at the dawn of a golden age. The tremendous successes of deep learning methods in the fields of natural language processing, speech recognition and computer vision have set the expectation for these emerging technologies to successfully target undruggable ...
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Protein-Ligand Binding Predictions with SO(3)-Equivariant Neural Networks
Abstract Virtual high-throughput screening of protein-ligand binding affinity is a valuable tool in computational drug design. Recently, structure-based machine-learning techniques have emerged as a powerful strategy for accurately predicting binding affinity. Simultaneously, SO(3)-equivariant neural networks can accurately predict physics-based properties of small molecules. The introduction of ...
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Application of site-identification by ligand competitive saturation in computer-aided drug design
Abstract Site Identification by Ligand Competitive Saturation (SILCS) is a molecular simulation approach that uses diverse small solutes in aqueous solution to obtain functional group affinity patterns of a protein or other macromolecule. This involves employing a combined Grand Canonical Monte Carlo (GCMC)-molecular dynamics (MD) method to sample the full 3D space of the protein, including ...
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Key points to succeed in Artificial Intelligence drug discovery projects
Abstract Drug discovery and development is an expensive, complex, and time-consuming task [5]. Recently, the development of artificial intelligence (AI) approaches to drug discovery, specifically de novo drug design through the use of deep generative models, has triggered a lot of interest in the drug hunter community, especially as an important tool to speed up the process ...
By Iktos
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The Effects of Excipients on Pharmaceutical Preparations in Drug Design
Excipients are very important for pharmaceutical preparations. It can be said that without excipients, there will be no pharmaceutical preparations, let alone different pharmaceutical dosage forms such as powders, granules, tablets, oral liquids or injections. When the drug and the appropriate excipients are combined into a specific dosage form, the drug would become safer, more stable and more ...
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In Silico Sorcery: Envisioning Tomorrow's Drugs Today with Computational Design
In the dynamic realm of drug discovery, the pursuit of innovative and effective treatments for diverse diseases demands groundbreaking approaches that can expedite the drug development lifecycle. Amidst these endeavors, Computer-Aided Drug Design (CADD) has emerged as a transformative methodology, harnessing the power of computational tools and simulations to predict, understand, and optimize the ...
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Decoding Protein Structure Modeling: Unlocking the Key to Life's Mysteries
Proteins are among the most vital molecules in living organisms, playing crucial roles in cell function, signal transduction, and drug development, to name just a few. However, directly observing and studying the three-dimensional structures of proteins is not an easy task. Fortunately, the development of protein structure modeling technology has provided us with a powerful tool to unravel the ...
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Unlocking the secrets of cellular uptake: paving the way for new cancer and disease treatments
Drug development is a balancing act between ensuring that the drug is suitable for the target and that the drug can penetrate the cell membrane to reach the target. Typically, research into drugs that can cross cell membranes has focused on small, rigid molecules with nonpolar chemical structures. However, new therapeutic strategies break traditional drug design rules by using larger, flexibly ...
By Profacgen
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The Key Factor of Excellent Drug Efficacy: Chemical Structure of Drug
How to keep the drug active and give full play to its therapeutic effect has always been the primary problem to be solved by researchers in the field of pharmacy. It is a very complex process from drug administration to the generation of drug efficacy. Scientists have divided this process into three phases: Pharmaceutical phase, pharmacokinetic phase and pharmacodynamic phase. Only by ensuring ...
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Everything You Want to Know About Pharmacophore Model Construction
Structure-based Pharmacophore Molecular docking technology remains the most popular structure-based drug design method, which takes full advantage of protein-ligand interaction information. However, in virtual screening, compared with molecular docking, pharmacophore-based methods have obvious advantages in terms of computational cost and accuracy, and docking-based virtual screening methods ...
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Accelerating Drug Discovery: The Power of Protein-Small Molecule Docking
Protein-small molecule docking is a computational technique used to predict the binding mode of a small molecule to a protein. This technique has emerged as a powerful tool in drug discovery and design. Docking services can be used to identify potential drug candidates, optimize the activity and selectivity of drugs, predict the toxicity of drugs, and design new proteins with specific functions. ...
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Decoding the Language of Proteins: Insights from Molecular Dynamics Simulation
Molecular dynamics simulation is a powerful and widely employed computational method that investigates the motion and interactions of molecules under different conditions, revealing the structure, dynamics, and physical-chemical properties of molecules. This article aims to delve into the fundamental principles, applications, and key techniques of molecular dynamics simulation, providing you with ...
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Three Methods for Virtual Screening
Various calculations are encompassed in the basic experiments related to drug discovery and preparation, such as the calculation of excited state, charge density, molecular volume and so on. One of the vital and extensively applied computing technologies is virtual screening, which is abbreviated as VS. By utilizing this technology, researchers can search the library of small molecules, thus ...
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Novel, Smaller and More Powerful CTLA4 Inhibitors for the Treatment of Solid Tumors
Abstract Immune checkpoint inhibitors (ICIs) have obtained durable responses in many cancers, making it possible to foresee their potential in improving the health of cancer patients. However, immunotherapies are limited at the moment to a minority of patients and there is a need for a better understanding of the basic molecular mechanisms and functions of pivotal immune molecules. Immune ...
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Advances in Molecular Docking Software: Streamlining Drug Discovery
Molecular docking, a critical component of structure-based virtual screening, plays a pivotal role in the field of drug design by predicting the binding interactions between small molecules and proteins. This article explores the various approaches, software tools, and techniques employed in molecular docking and highlights their potential in accelerating drug discovery. The Importance of ...
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Monoaromatic Heterocyclic Chemistry: Applications and Synthesis
Summary Heterocyclic compounds with aromatic characteristics are called aromatic heterocyclic compounds, which can be classified into monoaromatic heterocycles and fused heterocycles. The common monoaromatic heterocycles are five-membered Furan, Pyrrole, Thiophene, Pyrazole, Imidazole, Oxazole, etc., and six-membered Pyridine, Pyranone, Pyridazine, Pyrimidine, Triazine, etc. Aromatic ...
By BOC Sciences
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Leveraging Antibody Modeling Services to Accelerate Drug Discovery
The discovery of antibody drugs is a rapidly developing field, and antibody modeling services offer reliable and efficient tools for their discovery and design. By predicting the interactions between antibody drugs and molecular targets, antibody modeling services can enhance the affinity and specificity of antibody drugs and reduce the development time and cost. In addition to antibody ...
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