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Nc-vae: normalised conditional diverse variational autoencoder guided de novo molecule generation
This work proposes a novel approach for drug molecule design using data-assisted techniques. This approach leverages a generation-based framework to...
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Testing Ansible with Molecule
In the previous chapter, we started looking at ways to test and troubleshoot your Ansible code using different options provided by Ansible like...
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MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation
This work introduces MiDi, a novel diffusion model for jointly generating molecular graphs and their corresponding 3D atom arrangements. Unlike...
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CSDTI: an interpretable cross-attention network with GNN-based drug molecule aggregation for drug-target interaction prediction
Drug-target interaction (DTI) is a critical and complex process that plays a vital role in drug discovery and design. In deep learning-based DTI...
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Optimized graph transformer with molecule attention network based multi class attack detection framework for enhancing privacy and security in WSN
In today's rapidly evolving network landscape, cybersecurity has become increasingly crucial. However, wireless sensor networks face unique...
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Controlling Single Molecule Conjugated Oligomers and Polymers with DNA
The unique specificity of DNA interactions and our ability to synthesize artificial functionalized DNA sequences makes it the ideal material for...
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Molecule generation toward target protein (SARS-CoV-2) using reinforcement learning-based graph neural network via knowledge graph
AI-driven approaches are widely used in drug discovery, where candidate molecules are generated and tested on a target protein for binding affinity...
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Inverse Problems of Single Molecule Localization Microscopy
Single molecule localization microscopy is a recently developed superresolution imaging technique to visualize structural properties of single cells....
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Generating novel molecule for target protein (SARS-CoV-2) using drug–target interaction based on graph neural network
The transmittable spread of viral coronavirus (SARS-CoV-2) has resulted in a significant rise in global mortality. Due to lack of effective...
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Artificial Chemistry Performed in an Agglomeration of Droplets with Restricted Molecule Transfer
Within the scope of the European Horizon 2020 project ACDC – Artificial Cells with Distributed Cores to Decipher Protein Function, we aim at the...
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Generative Autoencoders for Designing Novel Small-Molecule Compounds as Potential SARS-CoV-2 Main Protease Inhibitors
Two generative autoencoder models for designing novel drug-like compounds able to block the catalytic site of the SARS-CoV-2 main protease (MPro)...
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A Discrete Geometry Method for Atom Depth Computation in Complex Molecular Systems
The field of structural biology is rapidly advancing thanks to significant improvements in X-ray crystallography, nuclear magnetic resonance (NMR),...
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Optimized Multiple Fluorescence Based Detection in Single Molecule Synthesis Process Under High Noise Level Environment
Single molecule sequencing contributes to overall human advancement in the areas including but not limited to genomics, transcriptomics, clinical...
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Federated Learning of Oligonucleotide Drug Molecule Thermodynamics with Differentially Private ADMM-Based SVM
A crucial step to assure drug safety is predicting off-target binding. For oligonucleotide drugs this requires learning the relevant thermodynamics...
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Coding Cross Sections of an Electron Charge Transfer Process: Analysis of Different Cuts for the Entrance and Exit Potentials
The paper presents the algorithm of a code written for exploring the collision dynamics of an electron transfer process between a neutral species and...
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ACR-GNN: Adaptive Cluster Reinforcement Graph Neural Network Based on Contrastive Learning
It has been amply proven that the graph neural networks (GNNs) are effective at various graph-level tasks. The chemical molecule properties...
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Information Transmission Between Molecules in Binding Systems
This chapter deals with relatively simple systems; macromolecules, usually proteins, each of which has a number of binding sites. Each site can bind...
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Universality of a surface chemical reaction network using only bi-molecular reactions
In recent years, a novel molecular computation model known as surface chemical reaction network (Qian, In: DNA computing and molecular programming:...
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Learning on topological surface and geometric structure for 3D molecular generation
Highly effective de novo design is a grand challenge of computer-aided drug discovery. Practical structure-specific three-dimensional molecule...
