Pharmacophore - AI Medical Compendium

Deep learning driven de novo drug design based on gastric proton pump structures.

Communications biology Sep 19, 2023

Existing drugs often suffer in their effectiveness due to detrimental side effects, low binding affinity or pharmacokinetic problems. This may be overcome by the development of distinct compounds. Here, we exploit the rich structural basis of drug-bo...

Drug Design Stomach Pharmacophore Deep Learning Drug Development

View on PubMed DOI

Identification of inhibitors for Agr quorum sensing system of Staphylococcus aureus by machine learning, pharmacophore modeling, and molecular dynamics approaches.

Journal of molecular modeling Jul 20, 2023

CONTEXT: Staphylococcus aureus is a highly pathogenic organism that is the most common cause of postoperative complications as well as severe infections like bacteremia and infective endocarditis. By mediating the formation of biofilms and the expres...

Machine Learning Anti-Bacterial Agents Molecular Dynamics Simulation Quorum Sensing Small Molecule Libraries Pharmacophore Staphylococcus aureus Drug Discovery Bacterial Proteins

View on PubMed DOI

Probing the molecular mechanisms of α-synuclein inhibitors unveils promising natural candidates through machine-learning QSAR, pharmacophore modeling, and molecular dynamics simulations.

Molecular diversity Jul 18, 2023

Parkinson's disease is characterized by a multifactorial nature that is linked to different pathways. Among them, the abnormal deposition and accumulation of α-synuclein fibrils is considered a neuropathological hallmark of Parkinson's disease. Sever...

Pharmacophore Quantitative Structure-Activity Relationship Biological Products Parkinson Disease alpha-Synuclein Molecular Dynamics Simulation Machine Learning Molecular Docking Simulation Humans

View on PubMed DOI

Discovery of novel PARP-1 inhibitors using tandem studies: integrated docking, e-pharmacophore, deep learning based de novo and molecular dynamics simulation approach.

Journal of biomolecular structure & dynamics May 22, 2023

Cancer accounts for the majority of deaths worldwide, and the increasing incidence of breast cancer is a matter of grave concern. Poly (ADP-ribose) polymerase-1 (PARP-1) has emerged as an attractive target for the treatment of breast cancer as it has...

Artificial Intelligence Poly(ADP-ribose) Polymerase Inhibitors Pharmacophore Female Humans Ligands Poly (ADP-Ribose) Polymerase-1 Deep Learning Molecular Dynamics Simulation Protein Binding Breast Neoplasms Molecular Docking Simulation

View on PubMed DOI

Discovery of New HER2 Inhibitors via Computational Docking, Pharmacophore Modeling, and Machine Learning.

Molecular informatics Feb 1, 2025

The human epidermal growth factor receptor 2 (HER2) is a critical oncogene implicated in the development of various aggressive cancers, particularly breast cancer. Discovering novel HER2 inhibitors is crucial for expanding therapeutic options for HER...

Drug Discovery Antineoplastic Agents Molecular Docking Simulation Protein Kinase Inhibitors Pharmacophore Receptor, ErbB-2 Quantitative Structure-Activity Relationship Humans Machine Learning

View on PubMed DOI

Integrating pharmacophore model and deep learning for activity prediction of molecules with BRCA1 gene.

Journal of bioinformatics and computational biology Feb 1, 2024

In this paper, we propose a novel approach for predicting the activity/inactivity of molecules with the BRCA1 gene by combining pharmacophore modeling and deep learning techniques. Initially, we generated 3D pharmacophore fingerprints using a pharmac...

Genes, BRCA1 Pharmacophore Drug Discovery Deep Learning Reproducibility of Results

View on PubMed DOI

DockNet: high-throughput protein-protein interface contact prediction.

Bioinformatics (Oxford, England) Jan 1, 2023

MOTIVATION: Over 300 000 protein-protein interaction (PPI) pairs have been identified in the human proteome and targeting these is fast becoming the next frontier in drug design. Predicting PPI sites, however, is a challenging task that traditionally...

Computational Biology Proteome Area Under Curve Pharmacophore Neural Networks, Computer Humans Algorithms

View on PubMed DOI

AIMC Topic: Pharmacophore

Deep learning driven de novo drug design based on gastric proton pump structures.

Identification of inhibitors for Agr quorum sensing system of Staphylococcus aureus by machine learning, pharmacophore modeling, and molecular dynamics approaches.

Probing the molecular mechanisms of α-synuclein inhibitors unveils promising natural candidates through machine-learning QSAR, pharmacophore modeling, and molecular dynamics simulations.

Discovery of novel PARP-1 inhibitors using tandem studies: integrated docking, e-pharmacophore, deep learning based de novo and molecular dynamics simulation approach.

Discovery of New HER2 Inhibitors via Computational Docking, Pharmacophore Modeling, and Machine Learning.

Integrating pharmacophore model and deep learning for activity prediction of molecules with BRCA1 gene.

DockNet: high-throughput protein-protein interface contact prediction.

Popular Topics

Recent Journals

AIMC Topic: Pharmacophore

Deep learning driven de novo drug design based on gastric proton pump structures.

Identification of inhibitors for Agr quorum sensing system of Staphylococcus aureus by machine learning, pharmacophore modeling, and molecular dynamics approaches.

Probing the molecular mechanisms of α-synuclein inhibitors unveils promising natural candidates through machine-learning QSAR, pharmacophore modeling, and molecular dynamics simulations.

Discovery of novel PARP-1 inhibitors using tandem studies: integrated docking, e-pharmacophore, deep learning based de novo and molecular dynamics simulation approach.

Discovery of New HER2 Inhibitors via Computational Docking, Pharmacophore Modeling, and Machine Learning.

Integrating pharmacophore model and deep learning for activity prediction of molecules with BRCA1 gene.

DockNet: high-throughput protein-protein interface contact prediction.

Stay Ahead of Medical AI

Popular Topics

Recent Journals