molecule generator Articles
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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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Chimeric Molecules as Adversarial Training Examples for Machine Learning
Abstract The application of machine learning techniques to cheminformatics data has accelerated tremendously in recent years. In particular, deep learning architectures show considerable promise in being able to extract patterns and features from large datasets that aren’t readily obvious to human experts or apparent with hand-crafted features. With this larger modeling capacity comes ...
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How to Calculate the Excited State
Due to the bondage of the electric field of the nucleus, electrons in atoms, ions, or molecules generally have many different energy levels. When at the lowest possible energy level, the electrons in these molecules are in the ground state, and when at a higher energy level, these electrons are transferred to the excited state. As the electron grows from the ground state to the excited state, the ...
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RetroGNN: Fast Estimation of Synthesizability for Virtual Screening and De Novo Design by Learning from Slow Retrosynthesis Software
Abstract De novo molecule design algorithms often result in chemically unfeasible or synthetically inaccessible molecules. A natural idea to mitigate this problem is to bias these algorithms toward more easily synthesizable molecules using a proxy score for synthetic accessibility. However, using currently available proxies can still result in highly unrealistic compounds. Here, we propose a ...
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High Frequency Plastic Welding Machine
High frequency plastic welding machine welding principle: Working principle of high frequency plastic welding machine(also called hf plastic welder), using powerful high frequency electromagnetic field, make PVC reactive molecules flow or strenuous exercise, again with pressure, to make products up and down movement of the molecular mutual penetration, fusion, achieve the purpose of welding, ...
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What Are the Factors That Affect Enzyme Catalysis?
The factors that affect enzyme catalysis (that is, enzyme activity) will definitely affect the rate of enzymatic reactions, but the factors that affect the rate of enzymatic reactions do not necessarily affect the catalysis. pH, temperature, ultraviolet light, heavy metal salts, inhibitors, activators, etc. will affect the catalysis and the rate of enzymatic reactions. The concentration of the ...
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The International System Classification of Enzymes and Enzyme Naming System
The International System Classification of Enzymes proposed by the Enzymology Committee of the International Society of Biochemistry divides all known enzymes into six categories according to the types of reactions they catalyze, which are represented by numbers 1, 2, 3, 4, 5, and 6, respectively. Next, let's take a closer look at the enzyme classification of these six different enzymes. 1. ...
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Identification and analysis of epitope-based malarial vaccine targets using computational biology
Malaria is a vector-borne infectious disease caused by protozoan parasite of the genus Plasmodium. The malaria vaccine which has been studied is designed to induce immunity to the sporozoite and to kill sporozoite-infected liver cells. A combination of bioinformatics approach and computational tools are used to screen and select antigen sequences as potential T-cell epitopes of supertype human ...
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Types and Applications of Amylase
Amylase is a general term for enzymes that hydrolyze starch and glycogen with the specificity of enzyme preparation. Its main mechanism of action is to hydrolyze starch into maltose, glucose, dextrin, etc. To understand amylase, we must first understand starch, which is a storage polysaccharide stored in cells as starch granules during plant growth, and exists in seeds and tubers. Starch is not a ...
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A Noncontacting Scanning Photoelectron Emission Technique for Bonding Surface Cleanliness Inspection
Molecular contamination of bonding surfaces can drastically effect the bond strength. This in turn effects the structural integrity that can be achieved. The presence of thin contaminant films on bonding surfaces can result from inadequate or incomplete cleaning methods, from oxide growth during the time between cleaning and bonding, or from failure to properly protect cleaned surfaces from oxide ...
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What Are Potentials in Molecular Dynamics Simulation?
Introduction The atoms in biomolecules are always in constant motion, and the functions of molecules and the interactions between them are closely related to the dynamics of the molecules involved. In other words, to understand the working mechanism of proteins or other biomolecules, molecular biologists must first be able to clearly know the movement patterns of these biomolecules, and can ...
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Buying an Electronic Lab Notebook
Buying the Right Electronic Lab Notebook is Hard Today there are likely 50+ Electronic Lab Notebooks (ELN) on the market. Given that, how is one to find the right one for their needs? Well, it’s not easy is the truth. Therefore it’s important to not be hasty in your selection or to simply buy the low cost option that “looks ...
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Protein degradation therapy development: SWOT
The Dana-Farber Cancer Institute utilized SWOT analysis to targeted protein degradation drug development to better evaluate the approach's strengths, weaknesses, opportunities, and threats. SWOT (Strengths-Weaknesses-Opportunities-Threats) analysis is frequently used in business development and strategic planning, but it may also be used to critically analyze quickly evolving fields, as the ...
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PEG Linkers for Antibody Drug Conjugates
Antibody-drug conjugate (ADC) is one of the fastest growing fields in tumor therapy, which consists of monoclonal antibody (Antibody), linker (Linker) and active drug (Payload). So far, there are only 15 drugs on the market in the world. However, with the development of some perfect antibody modification techniques, advanced site-specific coupling techniques and powerful small-molecule toxins, ...
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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 Beginner's Guide to Exosome RNA-Seq
Exosomes are small extracellular vesicles that contain RNA, proteins, and lipids. These vesicles play a crucial role in intercellular communication and have been implicated in various physiological and pathological processes. Exosome RNA-Seq is a powerful technique that can be used to study the RNA content of exosomes and gain insight into their function and regulation. In this guide, we will ...
By CD Genomics
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RNA Splicing and How to Target It
What Is RNA Splicing? RNA splicing is a post-transcriptional modification process that occurs in eukaryotic cells. When a gene is transcribed, the initial RNA product is called pre-mRNA, which contains both coding regions (exons) and non-coding regions (introns). RNA splicing removes the introns from the pre-mRNA molecule and joins together the exons to form a mature mRNA molecule that can be ...
By CD Genomics
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Brief Introduction of ADC Drug Production Technology
Drug-to-antibody ratio (DAR, drug-to-antibody ratio) The number of cytotoxic drugs connected to each antibody is the drug-to-antibody ratio (DAR). When the DAR increases, the drug metabolism rate of ADC drugs increases, the half-life decreases, and the systemic toxicity increases. Ideally, when the DAR is 4, the drug has the highest efficacy. Therefore, in actual production, the drugs with DAR ...
By BOC Sciences
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Exploring the Potential Applications of Fluorescent Microspheres
Microspheres are small spherical entities formed by dispersing or adsorbing drugs in a polymer matrix. The particle size is typically between 1 μm and 250 μm, and the largest can reach more than 800 μm. Microsphere technology is at the intersection of cutting-edge disciplines such as materials science, polymer technology, medical technology, and microelectronics. Once injected into the ...
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Antibody-Drug Conjugates: New Strategies of ADC Payloads
The concept of ADCs was first proposed by Nobel Prize winner Paul Ehrlich in 1913. But it was not until 1975, when hybridoma technology began to be used to produce monoclonal antibodies, that the era of ADC drug development truly began. Driven by increasingly mature technology, ADC drugs have gone through three iterations (Fig. 1). Although ADCs have gone through three iterations, current ...
By BOC Sciences
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