AIMC Topic: Drug Evaluation, Preclinical

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AlzyFinder: A Machine-Learning-Driven Platform for Ligand-Based Virtual Screening and Network Pharmacology.

Journal of chemical information and modeling Oct 31, 2024
Alzheimer's disease (AD), a prevalent neurodegenerative disorder, presents significant challenges in drug development due to its multifactorial nature and complex pathophysiology. The AlzyFinder Platform, introduced in this study, addresses these cha...
Network Pharmacology Drug Discovery User-Computer Interface Drug Evaluation, Preclinical Alzheimer Disease Ligands Humans Machine Learning
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Machine Learning-Driven Data Valuation for Optimizing High-Throughput Screening Pipelines.

Journal of chemical information and modeling Oct 23, 2024
In the rapidly evolving field of drug discovery, high-throughput screening (HTS) is essential for identifying bioactive compounds. This study introduces a novel application of data valuation, a concept for evaluating the importance of data points bas...
Machine Learning Drug Discovery Drug Evaluation, Preclinical High-Throughput Screening Assays
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Pre-training strategy for antiviral drug screening with low-data graph neural network: A case study in HIV-1 K103N reverse transcriptase.

Journal of computational chemistry Oct 22, 2024
Graph neural networks (GNN) offer an alternative approach to boost the screening effectiveness in drug discovery. However, their efficacy is often hindered by limited datasets. To address this limitation, we introduced a robust GNN training framework...
Neural Networks, Computer Machine Learning Molecular Docking Simulation Humans HIV-1 Reverse Transcriptase Inhibitors Anti-HIV Agents HIV Reverse Transcriptase Molecular Dynamics Simulation Drug Evaluation, Preclinical
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Enhanced drug classification using machine learning with multiplexed cardiac contractility assays.

Pharmacological research Oct 11, 2024
Cardiac screening of newly discovered drugs remains a longstanding challenge for the pharmaceutical industry. While therapeutic efficacy and cardiotoxicity are evaluated through preclinical biochemical and animal testing, 90 % of lead compounds fail ...
Machine Learning Cells, Cultured Drug Evaluation, Preclinical Humans Myocardial Contraction Myocytes, Cardiac Tissue Engineering
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An artificial intelligence accelerated virtual screening platform for drug discovery.

Nature communications Sep 5, 2024
Structure-based virtual screening is a key tool in early drug discovery, with growing interest in the screening of multi-billion chemical compound libraries. However, the success of virtual screening crucially depends on the accuracy of the binding p...
NAV1.7 Voltage-Gated Sodium Channel Ubiquitin-Protein Ligases Small Molecule Libraries Drug Discovery Protein Binding Drug Evaluation, Preclinical Ligands Crystallography, X-Ray Humans Artificial Intelligence Molecular Docking Simulation
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Innovative virtual screening of PD-L1 inhibitors: the synergy of molecular similarity, neural networks and GNINA docking.

Future medicinal chemistry Sep 4, 2024
Immune checkpoint inhibitors targeting PD-L1 are crucial in cancer research for preventing cancer cells from evading the immune system. This study developed a screening model combining ANN, molecular similarity, and GNINA 1.0 docking to target PD-L1...
Molecular Structure Molecular Docking Simulation Humans Immune Checkpoint Inhibitors Drug Evaluation, Preclinical Neural Networks, Computer B7-H1 Antigen
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Multitask Learning on Graph Convolutional Residual Neural Networks for Screening of Multitarget Anticancer Compounds.

Journal of chemical information and modeling Aug 28, 2024
Recently, various modern experimental screening pipelines and assays have been developed to find promising anticancer drug candidates. However, it is time-consuming and almost infeasible to screen an immense number of compounds for anticancer activit...
Drug Evaluation, Preclinical Antineoplastic Agents Neural Networks, Computer Drug Screening Assays, Antitumor Machine Learning Humans Neoplasms
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FitScore: a fast machine learning-based score for 3D virtual screening enrichment.

Journal of computer-aided molecular design Aug 16, 2024
Enhancing virtual screening enrichment has become an urgent problem in computational chemistry, driven by increasingly large databases of commercially available compounds, without a commensurate drop in in vitro screening costs. Docking these large d...
Ligands Binding Sites Software Molecular Docking Simulation Drug Discovery Protein Binding Proteins Drug Evaluation, Preclinical Humans Machine Learning
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Discovery of novel ULK1 inhibitors through machine learning-guided virtual screening and biological evaluation.

Future medicinal chemistry Aug 15, 2024
Build a virtual screening model for ULK1 inhibitors based on artificial intelligence. Build machine learning and deep learning classification models and combine molecular docking and biological evaluation to screen ULK1 inhibitors from 13 million co...
Molecular Dynamics Simulation Drug Evaluation, Preclinical Protein Kinase Inhibitors Drug Discovery Molecular Structure Intracellular Signaling Peptides and Proteins Humans Autophagy-Related Protein-1 Homolog Machine Learning Molecular Docking Simulation
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E-pharmacophore and deep learning based high throughput virtual screening for identification of CDPK1 inhibitors of Cryptosporidium parvum.

Computational biology and chemistry Aug 13, 2024
Cryptosporidiosis, a prevalent gastrointestinal illness worldwide, is caused by the protozoan parasite Cryptosporidium parvum. Calcium-dependent protein kinase 1 (CpCDPK1), crucial for the parasite's life cycle, serves as a promising drug target due ...
Molecular Structure Drug Evaluation, Preclinical Protein Kinases High-Throughput Screening Assays Antiprotozoal Agents Pharmacophore Protein Kinase Inhibitors Molecular Docking Simulation Cryptosporidium parvum Deep Learning
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