Matheus Müller Pereira da Silva
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View article: Novel Multifunctional Cannabidiol-Based Analogues with In Silico, In Vitro, and In Vivo Anti-SARS-CoV-2 Effect
Novel Multifunctional Cannabidiol-Based Analogues with In Silico, In Vitro, and In Vivo Anti-SARS-CoV-2 Effect Open
Background/Objectives: COVID-19 was responsible for millions of deaths worldwide. This study aimed to identify substances with in vitro and in vivo effects against the SARS-CoV-2 virus. Methods: Compounds PQM-243 and PQM-249, two terpene-N…
View article: Efficient Deployment of a 685B-Parameter Open-Source LLM on the Brazilian Santos Dumont Supercomputer
Efficient Deployment of a 685B-Parameter Open-Source LLM on the Brazilian Santos Dumont Supercomputer Open
This brief communication presents the deployment of open-source large language models (LLMs) on the Santos Dumont Brazilian Supercomputer to support the Laborat´orio Nacional de Computa¸c˜ao Cient´ıfica (LNCC) academic community. The solut…
View article: Deep Learning-Ready Voxel Representation of Protein-Ligand Complexes from an Enhanced PBDbind v.2020 Dataset
Deep Learning-Ready Voxel Representation of Protein-Ligand Complexes from an Enhanced PBDbind v.2020 Dataset Open
A critical aspect of successful deep learning (DL) modelling in computer-aided drug discovery (CADD) is the representation of biomolecular data. Voxel grid representations have emerged as a straightforward method for depicting 3D molecular…
View article: Deep Learning-Ready Voxel Representation of Protein-Ligand Complexes from an Enhanced PBDbind v.2020 Dataset
Deep Learning-Ready Voxel Representation of Protein-Ligand Complexes from an Enhanced PBDbind v.2020 Dataset Open
A critical aspect of successful deep learning (DL) modelling in computer-aided drug discovery (CADD) is the representation of biomolecular data. Voxel grid representations have emerged as a straightforward method for depicting 3D molecular…
View article: Deep Learning-Ready Voxel Representation of Protein-Ligand Complexes from an Enhanced PBDbind v.2020 Dataset
Deep Learning-Ready Voxel Representation of Protein-Ligand Complexes from an Enhanced PBDbind v.2020 Dataset Open
A critical aspect of successful deep learning (DL) modelling in computer-aided drug discovery (CADD) is the representation of biomolecular data. Voxel grid representations have emerged as a straightforward method for depicting 3D molecular…
View article: Deep Learning Strategies for Enhanced Molecular Docking and Virtual Screening
Deep Learning Strategies for Enhanced Molecular Docking and Virtual Screening Open
Over the last few years, machine learning (ML) and deep learning (DL) have been revolutionising the computer-aided drug discovery landscape. With the recent availability of the so-called ultra-large virtual libraries (libraries with up to …
View article: Deep Learning Strategies for Enhanced Molecular Docking and Virtual Screening
Deep Learning Strategies for Enhanced Molecular Docking and Virtual Screening Open
Over the last few years, machine learning (ML) and deep learning (DL) have been revolutionising the computer-aided drug discovery landscape. With the recent availability of the so-called ultra-large virtual libraries (libraries with up to …
View article: <i>In Silico</i>Analysis of Dengue Virus Serotype 2 Mutations Detected at the Intrahost Level in Patients with Different Clinical Outcomes
<i>In Silico</i>Analysis of Dengue Virus Serotype 2 Mutations Detected at the Intrahost Level in Patients with Different Clinical Outcomes Open
Previous evidence showed that intrahost genetic diversity in arboviruses may be linked to viral pathogenesis and that one or a few amino acid replacements within a single protein are enough to modify a biological feature of an RNA virus. T…
View article: Whipworm Infection Promotes Bacterial Invasion, Intestinal Microbiota Imbalance, and Cellular Immunomodulation
Whipworm Infection Promotes Bacterial Invasion, Intestinal Microbiota Imbalance, and Cellular Immunomodulation Open
Infections with Trichuris trichiura are among the most common causes of intestinal parasitism in children worldwide, and the diagnosis is based on microscopic egg identification in the chronic phase of the infection. During parasitism, the…