Journal of chemical information and modeling
Jul 1, 2019
Although algebraic graph theory-based models have been widely applied in physical modeling and molecular studies, they are typically incompetent in the analysis and prediction of biomolecular properties, confirming the common belief that "one cannot ...
Journal of chemical information and modeling
Jun 28, 2019
Drug-induced liver injury (DILI), one of the most common adverse effects, leads to drug development failure or withdrawal from the market in most cases, showing an emerging challenge that is to accurately predict DILI in the early stage. Recently, th...
In this work, random forest (RF), support vector machine, k-nearest neighbor and C4.5 decision tree, were used to establish classification models for predicting whether an unknown molecule is an inhibitor of human topoisomerase I (Top1) protein. All ...
Extracting a well-designed energy function is important for protein structure evaluation. Knowledge-based potential functions are one type of the energy functions which can be obtained from known protein structures. The pairwise potential between ato...
A virtual screening protocol based on machine learning models was used to identify mimetics of the natural product (-)-galantamine. This fully automated approach identified eight compounds with bioactivities on at least one of the macromolecular targ...
BACKGROUND: Traditional methods for drug discovery are time-consuming and expensive, so efforts are being made to repurpose existing drugs. To find new ways for drug repurposing, many computational approaches have been proposed to predict drug-target...
Journal of chemical information and modeling
Mar 19, 2019
De novo design seeks to generate molecules with required property profiles by virtual design-make-test cycles. With the emergence of deep learning and neural generative models in many application areas, models for molecular design based on neural net...
Journal of chemical information and modeling
Mar 5, 2019
Reports of successful applications of machine learning (ML) methods in structure-based virtual screening (SBVS) are increasing. ML methods such as convolutional neural networks show promising results and often outperform traditional methods such as e...
Journal of chemical information and modeling
Feb 28, 2019
In this work, we propose a machine learning approach to generate novel molecules starting from a seed compound, its three-dimensional (3D) shape, and its pharmacophoric features. The pipeline draws inspiration from generative models used in image ana...
Journal of chemical information and modeling
Feb 21, 2019
We describe a novel deep learning neural network method and its application to impute assay pIC values. Unlike conventional machine learning approaches, this method is trained on sparse bioactivity data as input, typical of that found in public and c...
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