AIMC Topic: Computational Chemistry

Clear Filters Showing 11 to 19 of 19 articles

Chemists: AI Is Here; Unite To Get the Benefits.

Journal of medicinal chemistry Jun 11, 2020
The latest developments in artificial intelligence (AI) have arrived into an existing state of creative tension between computational and medicinal chemists. At their most productive, medicinal and computational chemists have made significant progres...
Quantitative Structure-Activity Relationship Humans Chemistry, Pharmaceutical Artificial Intelligence Drug Discovery Cooperative Behavior Computational Chemistry
View on PubMed DOI

Transfer Learning: Making Retrosynthetic Predictions Based on a Small Chemical Reaction Dataset Scale to a New Level.

Molecules (Basel, Switzerland) May 19, 2020
Effective computational prediction of complex or novel molecule syntheses can greatly help organic and medicinal chemistry. Retrosynthetic analysis is a method employed by chemists to predict synthetic routes to target compounds. The target compounds...
Datasets as Topic Chemistry, Pharmaceutical Machine Learning Algorithms Chemistry Techniques, Synthetic Computational Chemistry Humans Artificial Intelligence
View on PubMed DOI

Improvement in ADMET Prediction with Multitask Deep Featurization.

Journal of medicinal chemistry May 12, 2020
The absorption, distribution, metabolism, elimination, and toxicity (ADMET) properties of drug candidates are important for their efficacy and safety as therapeutics. Predicting ADMET properties has therefore been of great interest to the computation...
Humans Animals Datasets as Topic Chemistry, Pharmaceutical Computational Chemistry Deep Learning Organic Chemicals Supervised Machine Learning
View on PubMed DOI

ChemOS: An orchestration software to democratize autonomous discovery.

PloS one Apr 16, 2020
The current Edisonian approach to discovery requires up to two decades of fundamental and applied research for materials technologies to reach the market. Such a slow and capital-intensive turnaround calls for disruptive strategies to expedite innova...
Automation Computational Chemistry Chromatography, High Pressure Liquid Internet of Things Robotics Artificial Intelligence Software Algorithms
View on PubMed DOI

Evaluation of different virtual screening strategies on the basis of compound sets with characteristic core distributions and dissimilarity relationships.

Journal of computer-aided molecular design Aug 21, 2019
In this work, computational compound screening strategies on the basis of two- and three-dimensional (2D and 3D) molecular representations were investigated including similarity searching and support vector machine (SVM) ranking. Calculations based o...
Structure-Activity Relationship Molecular Conformation Computational Chemistry Protein Binding Support Vector Machine User-Computer Interface Machine Learning
View on PubMed DOI

Intuition-Enabled Machine Learning Beats the Competition When Joint Human-Robot Teams Perform Inorganic Chemical Experiments.

Journal of chemical information and modeling May 22, 2019
Traditionally, chemists have relied on years of training and accumulated experience in order to discover new molecules. But the space of possible molecules is so vast that only a limited exploration with the traditional methods can be ever possible. ...
Models, Chemical Crystallization Humans Robotics Inorganic Chemicals Tungsten Compounds Machine Learning Computational Chemistry
View on PubMed DOI

Efficient Corrections for DFT Noncovalent Interactions Based on Ensemble Learning Models.

Journal of chemical information and modeling Apr 8, 2019
Machine learning has exhibited powerful capabilities in many areas. However, machine learning models are mostly database dependent, requiring a new model if the database changes. Therefore, a universal model is highly desired to accommodate the wides...
Databases, Chemical Computational Chemistry Density Functional Theory Machine Learning Linear Models
View on PubMed DOI

Deep Learning and Computational Chemistry.

Methods in molecular biology (Clifton, N.J.) Jan 1, 2022
Within the context of the latest resurgence in the application of artificial intelligence approaches, deep learning has undergone a renaissance over recent years. These methods have been applied to a number of problems in computational chemistry. Com...
Deep Learning Computational Chemistry
View on PubMed DOI

Advanced Editorial to announce a JCAMD Special Issue on Artificial Intelligence and Machine Learning.

Journal of computer-aided molecular design Nov 1, 2019
Computational Chemistry Humans Drug Design Artificial Intelligence Small Molecule Libraries Machine Learning
View on PubMed DOI
Popular Topics
Recent Journals