AIMC Topic: Solubility

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Multitask machine learning models for predicting lipophilicity (logP) in the SAMPL7 challenge.

Journal of computer-aided molecular design Jul 17, 2021
Accurate prediction of lipophilicity-logP-based on molecular structures is a well-established field. Predictions of logP are often used to drive forward drug discovery projects. Driven by the SAMPL7 challenge, in this manuscript we describe the steps...
Models, Statistical Models, Chemical Quantum Theory Solubility Solvents Thermodynamics Neural Networks, Computer Machine Learning Drug Discovery
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Prediction of Protein Solubility Based on Sequence Feature Fusion and DDcCNN.

Interdisciplinary sciences, computational life sciences Jul 8, 2021
BACKGROUND: Prediction of protein solubility is an indispensable prerequisite for pharmaceutical research and production. The general and specific objective of this work is to design a new model for predicting protein solubility by using protein sequ...
Amino Acid Sequence Solubility Neural Networks, Computer Proteins Protein Domains
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Solvent Screening for Solubility Enhancement of Theophylline in Neat, Binary and Ternary NADES Solvents: New Measurements and Ensemble Machine Learning.

International journal of molecular sciences Jul 8, 2021
Theophylline, a typical representative of active pharmaceutical ingredients, was selected to study the characteristics of experimental and theoretical solubility measured at 25 °C in a broad range of solvents, including neat, binary mixtures and tern...
Models, Chemical Solubility Choline Machine Learning Water Solvents Theophylline
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Characterizing the Impact of Spray Dried Particle Morphology on Tablet Dissolution Using Quantitative X-Ray Microscopy.

European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences Jul 3, 2021
For oral solid dosage forms, disintegration and dissolution properties are closely related to the powders and particles used in their formulation. However, there remains a strong need to characterize the impact of particle structures on tablet compac...
Artificial Intelligence Particle Size Tablets Powders Solubility Microscopy, Electron, Scanning X-Rays
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Investigation into liquisolid system processability based on the SeDeM Expert System approach.

International journal of pharmaceutics Jun 30, 2021
Liquisolid systems are emerging formulation approach for poorly soluble drugs, based on adsorption/absorption of drug dispersion and obtaining free-flowing powder with good compressibility. SeDeM Expert System represents a powder processability evalu...
Solubility Drug Liberation Powders Povidone Tablets Expert Systems
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SolTranNet-A Machine Learning Tool for Fast Aqueous Solubility Prediction.

Journal of chemical information and modeling May 26, 2021
While accurate prediction of aqueous solubility remains a challenge in drug discovery, machine learning (ML) approaches have become increasingly popular for this task. For instance, in the Second Challenge to Predict Aqueous Solubility (SC2), all gro...
Solubility Machine Learning Software Water
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Generating functional protein variants with variational autoencoders.

PLoS computational biology Feb 26, 2021
The vast expansion of protein sequence databases provides an opportunity for new protein design approaches which seek to learn the sequence-function relationship directly from natural sequence variation. Deep generative models trained on protein sequ...
Photorhabdus Algorithms Computer Simulation Reproducibility of Results Neural Networks, Computer Machine Learning Recombinant Proteins Computational Biology Escherichia coli Proteins Solubility Oxidoreductases
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An in silico deep learning approach to multi-epitope vaccine design: a SARS-CoV-2 case study.

Scientific reports Feb 5, 2021
The rampant spread of COVID-19, an infectious disease caused by SARS-CoV-2, all over the world has led to over millions of deaths, and devastated the social, financial and political entities around the world. Without an existing effective medical the...
Codon Usage Molecular Docking Simulation Immunogenicity, Vaccine Drug Design Deep Learning T-Lymphocytes, Helper-Inducer Molecular Dynamics Simulation Protein Conformation COVID-19 Vaccines Allergens Spike Glycoprotein, Coronavirus Epitopes, B-Lymphocyte COVID-19 Solubility Models, Molecular Humans Computational Biology Vaccines, Subunit SARS-CoV-2 Mutation Epitopes, T-Lymphocyte T-Lymphocytes, Cytotoxic RNA, Viral
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Potential of Raman spectroscopy in facilitating pharmaceutical formulations development - An AI perspective.

International journal of pharmaceutics Feb 2, 2021
Drug development is time-consuming and inherently possesses a high failure rate. Pharmaceutical formulation development is the bridge that links a new chemical entity (NCE) to pre-clinical and clinical trials, and has a high impact on the efficacy an...
Pharmaceutical Preparations Solubility Drug Compounding Artificial Intelligence Spectrum Analysis, Raman Drug Development Humans
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An integrated computational methodology with data-driven machine learning, molecular modeling and PBPK modeling to accelerate solid dispersion formulation design.

European journal of pharmaceutics and biopharmaceutics : official journal of Arbeitsgemeinschaft fur Pharmazeutische Verfahrenstechnik e.V Dec 7, 2020
Drugs in solid dispersion (SD) take advantage of fast and extended dissolution, thus attains a higher bioavailability than the crystal form. However, current development of SD relies on a random large-scale formulation screening method with low effic...
Administration, Oral Biological Availability Data Science Solubility Machine Learning Datasets as Topic Models, Biological Drug Liberation Drug Design Intestinal Absorption Molecular Dynamics Simulation
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