AIMC Topic: Drug Design

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Prediction of protein-ligand binding affinity via deep learning models.

Briefings in bioinformatics Jan 22, 2024
Accurately predicting the binding affinity between proteins and ligands is crucial in drug screening and optimization, but it is still a challenge in computer-aided drug design. The recent success of AlphaFold2 in predicting protein structures has br...
Databases, Factual Drug Design Ligands Deep Learning Drug Evaluation, Preclinical
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Estimating protein-ligand interactions with geometric deep learning and mixture density models.

Journal of biosciences Jan 1, 2024
Understanding the interactions between a ligand and its molecular target is crucial in guiding the optimization of molecules for any drug design workflow. Multiple experimental and computational methods have been developed to better understand these...
Molecular Docking Simulation Neural Networks, Computer Protein Conformation Deep Learning Drug Design Proteins Algorithms Protein Binding Binding Sites Ligands
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PD-1 Targeted Antibody Discovery Using AI Protein Diffusion.

Technology in cancer research & treatment Jan 1, 2024
The programmed cell death protein 1 (PD-1, CD279) is an important therapeutic target in many oncological diseases. This checkpoint protein inhibits T lymphocytes from attacking other cells in the body and thus blocking it improves the clearance of tu...
Programmed Cell Death 1 Receptor Molecular Targeted Therapy Immunoglobulin Variable Region Drug Design Artificial Intelligence Humans Antibodies Neoplasms
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Leveraging Artificial Intelligence for Synergies in Drug Discovery: From Computers to Clinics.

Current pharmaceutical design Jan 1, 2024
Over the period of the preceding decade, artificial intelligence (AI) has proved an outstanding performance in entire dimensions of science including pharmaceutical sciences. AI uses the concept of machine learning (ML), deep learning (DL), and neura...
Humans Drug Discovery Neural Networks, Computer Drug Development Artificial Intelligence SARS-CoV-2 COVID-19 Drug Treatment COVID-19 Drug Design
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Peptidic Compound as DNA Binding Agent: Fragment-based Design, Machine Learning, Molecular Modeling, Synthesis, and DNA Binding Evaluation.

Protein and peptide letters Jan 1, 2024
BACKGROUND: Cancer remains a global burden, with increasing mortality rates. Current cancer treatments involve controlling the transcription of malignant DNA genes, either directly or indirectly. DNA exhibits various structural forms, including the G...
G-Quadruplexes Binding Sites Antineoplastic Agents Protein Binding DNA Molecular Dynamics Simulation Molecular Docking Simulation Drug Design Computer Simulation Peptides Humans Machine Learning
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LSTM-SAGDTA: Predicting Drug-target Binding Affinity with an Attention Graph Neural Network and LSTM Approach.

Current pharmaceutical design Jan 1, 2024
INTRODUCTION: Drug development is a challenging and costly process, yet it plays a crucial role in improving healthcare outcomes. Drug development requires extensive research and testing to meet the demands for economic efficiency, cures, and pain re...
Humans Neural Networks, Computer Proteins Pharmaceutical Preparations Drug Design Drug Development
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Artificial Intelligence in The Management of Neurodegenerative Disorders.

CNS & neurological disorders drug targets Jan 1, 2024
Neurodegenerative disorders are characterized by a gradual but irreversible loss of neurological function. The ability to detect and treat these conditions successfully is crucial for ensuring the best possible quality of life for people who suffer f...
Humans Artificial Intelligence Drug Design Disease Progression Neurodegenerative Diseases
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Artificial Intelligence in ADME Property Prediction.

Methods in molecular biology (Clifton, N.J.) Jan 1, 2024
Absorption, distribution, metabolism, excretion (ADME) are key properties of a small molecule that govern pharmacokinetic profiles and impact its efficacy and safety. Computational methods such as machine learning and artificial intelligence have gai...
Machine Learning Drug Design Neural Networks, Computer Artificial Intelligence Body Fluids
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Recent Deep Learning Applications to Structure-Based Drug Design.

Methods in molecular biology (Clifton, N.J.) Jan 1, 2024
Identification and optimization of small molecules that bind to and modulate protein function is a crucial step in the early stages of drug development. For decades, this process has benefitted greatly from the use of computational models that can pr...
Drug Discovery Deep Learning Drug Development Drug Design
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DrugGen: a database of de novo-generated molecular binders for specified target proteins.

Database : the journal of biological databases and curation Dec 27, 2023
De novo molecular generation is a promising approach to drug discovery, building novel molecules from the scratch that can bind the target proteins specifically. With the increasing availability of machine learning algorithms and computational power,...
Drug Discovery Databases, Factual Proteins Drug Design Artificial Intelligence Algorithms
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