AIMC Topic: Chemical Phenomena
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Beyond Woodward-Fieser Rules: Design Principles of Property-Oriented Chromophores Based on Explainable Deep Learning Optical Spectroscopy.
Journal of chemical information and modeling
Apr 27, 2022
An adequate understanding of molecular structure-property relationships is important for developing new molecules with desired properties. Although deep learning optical spectroscopy (DLOS) has been successfully applied to predict the optical and pho...
ACP-MHCNN: an accurate multi-headed deep-convolutional neural network to predict anticancer peptides.
Scientific reports
Dec 8, 2021
Although advancing the therapeutic alternatives for treating deadly cancers has gained much attention globally, still the primary methods such as chemotherapy have significant downsides and low specificity. Most recently, Anticancer peptides (ACPs) h...
Machine Learning and Chemical Imaging to Elucidate Enzyme Immobilization for Biocatalysis.
Analytical chemistry
Aug 24, 2021
Biocatalysis has rapidly become an essential tool in the scientific and industrial communities for the development of efficient, safe, and sustainable chemical syntheses. Immobilization of the biocatalyst, typically an engineered enzyme, offers signi...
Transformer neural network for protein-specific de novo drug generation as a machine translation problem.
Scientific reports
Jan 11, 2021
Drug discovery for a protein target is a very laborious, long and costly process. Machine learning approaches and, in particular, deep generative networks can substantially reduce development time and costs. However, the majority of methods imply pri...
Machine learning-based prediction of enzyme substrate scope: Application to bacterial nitrilases.
Proteins
Nov 10, 2020
Predicting the range of substrates accepted by an enzyme from its amino acid sequence is challenging. Although sequence- and structure-based annotation approaches are often accurate for predicting broad categories of substrate specificity, they gener...
Prediction of Soil Adsorption Coefficient in Pesticides Using Physicochemical Properties and Molecular Descriptors by Machine Learning Models.
Environmental toxicology and chemistry
Jun 15, 2020
The soil adsorption coefficient (K ) plays an important role in environmental risk assessment of pesticide registration. Based on this risk assessment, applied and registered pesticides can be allowed in the European Union. Almost 1 yr is required to...
Physicochemical stability of an admixture of lidocaine and ketamine in polypropylene syringe used in opioid-free anaesthesia.
European journal of hospital pharmacy : science and practice
Oct 18, 2019
OBJECTIVES: Opioid-free anaesthesia is a treatment strategy of pain management based on the use of drugs such as lidocaine, ketamine and dexmedetomidine that do not interact significantly with opioid receptors. In particular, these drugs are used by ...
Applicability Domain of Active Learning in Chemical Probe Identification: Convergence in Learning from Non-Specific Compounds and Decision Rule Clarification.
Molecules (Basel, Switzerland)
Jul 26, 2019
Efficient identification of chemical probes for the manipulation and understanding of biological systems demands specificity for target proteins. Computational means to optimize candidate compound selection for experimental selectivity evaluation are...
Deep Learning in Chemistry.
Journal of chemical information and modeling
Jun 13, 2019
Machine learning enables computers to address problems by learning from data. Deep learning is a type of machine learning that uses a hierarchical recombination of features to extract pertinent information and then learn the patterns represented in t...
Physicochemical stability of nefopam and nefopam/droperidol solutions in polypropylene syringes for intensive care units.
European journal of hospital pharmacy : science and practice
Jun 11, 2019
INTRODUCTION: Nefopam has been reported to be effective in postoperative pain control with an opioid-sparing effect, but the use of nefopam can lead to nausea and vomiting. To prevent these side effects, droperidol can be mixed with nefopam. In inten...
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