AIMC Topic: Computer-Aided Design

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Bayesian molecular design with a chemical language model.

Journal of computer-aided molecular design Mar 9, 2017
The aim of computational molecular design is the identification of promising hypothetical molecules with a predefined set of desired properties. We address the issue of accelerating the material discovery with state-of-the-art machine learning techni...
Machine Learning Software Computer Simulation Computer-Aided Design Models, Chemical Pharmaceutical Preparations Monte Carlo Method Small Molecule Libraries Drug Design Molecular Structure Bayes Theorem
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Creating the New from the Old: Combinatorial Libraries Generation with Machine-Learning-Based Compound Structure Optimization.

Journal of chemical information and modeling Feb 15, 2017
The growing computational abilities of various tools that are applied in the broadly understood field of computer-aided drug design have led to the extreme popularity of virtual screening in the search for new biologically active compounds. Most ofte...
Drug Design Small Molecule Libraries Databases, Pharmaceutical Combinatorial Chemistry Techniques Machine Learning Computer-Aided Design
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Predicting DPP-IV inhibitors with machine learning approaches.

Journal of computer-aided molecular design Feb 2, 2017
Dipeptidyl peptidase IV (DPP-IV) is a promising Type 2 diabetes mellitus (T2DM) drug target. DPP-IV inhibitors prolong the action of glucagon-like peptide-1 (GLP-1) and gastric inhibitory peptide (GIP), improve glucose homeostasis without weight gain...
Dipeptidyl Peptidase 4 Small Molecule Libraries Dipeptidyl-Peptidase IV Inhibitors Diabetes Mellitus, Type 2 Humans Bayes Theorem Computer-Aided Design Machine Learning Drug Design Molecular Docking Simulation
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Machine learning and docking models for Mycobacterium tuberculosis topoisomerase I.

Tuberculosis (Edinburgh, Scotland) Jan 20, 2017
There is a shortage of compounds that are directed towards new targets apart from those targeted by the FDA approved drugs used against Mycobacterium tuberculosis. Topoisomerase I (Mttopo I) is an essential mycobacterial enzyme and a promising target...
Drug Design Dose-Response Relationship, Drug Structure-Activity Relationship Bayes Theorem Machine Learning Molecular Docking Simulation Computer-Aided Design Molecular Targeted Therapy Protein Conformation Mycobacterium smegmatis DNA Topoisomerases, Type I Antitubercular Agents Tuberculosis Mycobacterium tuberculosis Humans Topoisomerase I Inhibitors
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Boosting Docking-Based Virtual Screening with Deep Learning.

Journal of chemical information and modeling Nov 29, 2016
In this work, we propose a deep learning approach to improve docking-based virtual screening. The deep neural network that is introduced, DeepVS, uses the output of a docking program and learns how to extract relevant features from basic data such as...
Molecular Docking Simulation Computer-Aided Design Drug Design Neural Networks, Computer Software Algorithms ROC Curve Humans Proteins Ligands
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Using Self-Reliance Factors to Decide How to Share Control Between Human Powered Wheelchair Drivers and Ultrasonic Sensors.

IEEE transactions on neural systems and rehabilitation engineering : a publication of the IEEE Engineering in Medicine and Biology Society Oct 25, 2016
A shared-control scheme for a powered wheelchair is presented. The wheelchair can be operated by a wheelchair driver using a joystick, or directed by a sensor system, or control can be combined between them. The wheelchair system can modify direction...
Transducers Decision Making, Computer-Assisted Robotics Personal Autonomy Equipment Design Man-Machine Systems Wheelchairs Motor Skills Equipment Failure Analysis Feedback Computer-Aided Design Ultrasonography Persons with Disabilities Humans Reproducibility of Results Sensitivity and Specificity
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ROCS-derived features for virtual screening.

Journal of computer-aided molecular design Sep 8, 2016
Rapid overlay of chemical structures (ROCS) is a standard tool for the calculation of 3D shape and chemical ("color") similarity. ROCS uses unweighted sums to combine many aspects of similarity, yielding parameter-free models for virtual screening. I...
Models, Molecular Molecular Structure Pharmaceutical Preparations Algorithms Computer-Aided Design Drug Design Machine Learning
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Molecular graph convolutions: moving beyond fingerprints.

Journal of computer-aided molecular design Aug 24, 2016
Molecular "fingerprints" encoding structural information are the workhorse of cheminformatics and machine learning in drug discovery applications. However, fingerprint representations necessarily emphasize particular aspects of the molecular structur...
Machine Learning Computer-Aided Design Drug Design Ligands Computer Graphics Molecular Structure Pharmaceutical Preparations Neural Networks, Computer
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A renaissance of neural networks in drug discovery.

Expert opinion on drug discovery Jul 4, 2016
INTRODUCTION: Neural networks are becoming a very popular method for solving machine learning and artificial intelligence problems. The variety of neural network types and their application to drug discovery requires expert knowledge to choose the mo...
Humans Neural Networks, Computer Drug Delivery Systems Structure-Activity Relationship Pharmaceutical Preparations Computer-Aided Design Models, Biological Drug Design Drug Discovery
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A cortically-inspired model for inverse kinematics computation of a humanoid finger with mechanically coupled joints.

Bioinspiration & biomimetics May 19, 2016
The human hand's versatility allows for robust and flexible grasping. To obtain such efficiency, many robotic hands include human biomechanical features such as fingers having their two last joints mechanically coupled. Although such coupling enables...
Feedback, Physiological Equipment Failure Analysis Motor Cortex Finger Joint Models, Neurological Hand Strength Robotics Fingers Nerve Net Equipment Design Biomimetics Biomechanical Phenomena Animals Computer-Aided Design Humans Neural Networks, Computer Computer Simulation
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