AIMC Topic: Drug Evaluation, Preclinical

Clear Filters Showing 31 to 40 of 197 articles

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...
Machine Learning Neoplasms Antineoplastic Agents Humans Neural Networks, Computer Drug Screening Assays, Antitumor Drug Evaluation, Preclinical
View on PubMed DOI

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 Protein Binding Proteins Drug Evaluation, Preclinical Humans Machine Learning Software Molecular Docking Simulation Drug Discovery
View on PubMed DOI

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 Molecular Docking Simulation Intracellular Signaling Peptides and Proteins Humans Drug Discovery Drug Evaluation, Preclinical Autophagy-Related Protein-1 Homolog Machine Learning Molecular Structure Protein Kinase Inhibitors
View on PubMed DOI

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 ...
Deep Learning Molecular Structure Drug Evaluation, Preclinical Molecular Docking Simulation Pharmacophore Antiprotozoal Agents Protein Kinase Inhibitors Cryptosporidium parvum Protein Kinases High-Throughput Screening Assays
View on PubMed DOI

Combined structure-based virtual screening and machine learning approach for the identification of potential dual inhibitors of ACC and DGAT2.

International journal of biological macromolecules Jul 31, 2024
Acetyl-coenzyme A carboxylase (ACC) and diacylglycerol acyltransferase 2 (DGAT2) are recognized as potential therapeutic targets for nonalcoholic fatty liver disease (NAFLD). Inhibitors targeting ACC and DGAT2 have exhibited the capacity to reduce he...
Diacylglycerol O-Acyltransferase Acetyl-CoA Carboxylase Machine Learning Molecular Docking Simulation Non-alcoholic Fatty Liver Disease Protein Binding Enzyme Inhibitors Humans Molecular Dynamics Simulation Binding Sites Drug Evaluation, Preclinical
View on PubMed DOI

In silico method and bioactivity evaluation to discover novel antimicrobial agents targeting FtsZ protein: Machine learning, virtual screening and antibacterial mechanism study.

Naunyn-Schmiedeberg's archives of pharmacology Jul 23, 2024
This research paper utilizes a fused-in-silico approach alongside bioactivity evaluation to identify active FtsZ inhibitors for drug discovery. Initially, ROC-guided machine learning was employed to obtain almost 13182 compounds from three libraries....
Humans Bacterial Proteins Machine Learning Drug Evaluation, Preclinical Microbial Sensitivity Tests Anti-Bacterial Agents Cytoskeletal Proteins Staphylococcus aureus Computer Simulation Animals Bacillus subtilis Molecular Docking Simulation Drug Discovery
View on PubMed DOI

Machine learning in preclinical drug discovery.

Nature chemical biology Jul 19, 2024
Drug-discovery and drug-development endeavors are laborious, costly and time consuming. These programs can take upward of 12 years and cost US $2.5 billion, with a failure rate of more than 90%. Machine learning (ML) presents an opportunity to improv...
Drug Discovery Drug Evaluation, Preclinical Humans Machine Learning Algorithms
View on PubMed DOI

HT_PREDICT: a machine learning-based computational open-source tool for screening HDAC6 inhibitors.

SAR and QSAR in environmental research Jul 15, 2024
Histone deacetylase 6 (HDAC6) is a promising drug target for the treatment of human diseases such as cancer, neurodegenerative diseases (in particular, Alzheimer's disease), and multiple sclerosis. Considerable attention is paid to the development of...
Support Vector Machine Neural Networks, Computer Humans Histone Deacetylase Inhibitors Drug Evaluation, Preclinical Machine Learning Histone Deacetylase 6 Quantitative Structure-Activity Relationship
View on PubMed DOI

Docking Score ML: Target-Specific Machine Learning Models Improving Docking-Based Virtual Screening in 155 Targets.

Journal of chemical information and modeling Jul 3, 2024
In drug discovery, molecular docking methods face challenges in accurately predicting energy. Scoring functions used in molecular docking often fail to simulate complex protein-ligand interactions fully and accurately leading to biases and inaccuraci...
Drug Discovery Antineoplastic Agents User-Computer Interface Proteins Humans Drug Evaluation, Preclinical Machine Learning Ligands Molecular Docking Simulation
View on PubMed DOI

Integrated machine learning-based virtual screening and biological evaluation for identification of potential inhibitors against cathepsin K.

Molecular diversity Apr 25, 2024
Cathepsin K is a type of cysteine proteinase that is primarily expressed in osteoclasts and has a key role in the breakdown of bone matrix protein during bone resorption. Many studies suggest that the deficiency of cathepsin K is concomitant with a s...
Humans Drug Evaluation, Preclinical Machine Learning Cathepsin K Molecular Docking Simulation Cysteine Proteinase Inhibitors Molecular Dynamics Simulation
View on PubMed DOI
Popular Topics
Recent Journals