Tidal: topology-inferred drug addiction learning

Z Zhu, B Dou, Y Cao, J Jiang, Y Zhu… - Journal of chemical …, 2023‏ - ACS Publications
Drug addiction is a global public health crisis, and the design of antiaddiction drugs remains
a major challenge due to intricate mechanisms. Since experimental drug screening and …

Pharmacoprint: A combination of a pharmacophore fingerprint and artificial intelligence as a tool for computer-aided drug design

D Warszycki, Ł Struski, M Smieja, R Kafel… - Journal of chemical …, 2021‏ - ACS Publications
Structural fingerprints and pharmacophore modeling are methodologies that have been
used for at least 2 decades in various fields of cheminformatics, from similarity searching to …

Development of predictive models for identifying potential S100A9 inhibitors based on machine learning methods

J Lee, S Kumar, SY Lee, SJ Park, M Kim - Frontiers in Chemistry, 2019‏ - frontiersin.org
S100A9 is a potential therapeutic target for various disease including prostate cancer,
colorectal cancer, and Alzheimer's disease. However, the sparsity of atomic level data, such …

A two-stage feature selection method for power system transient stability status prediction

Z Chen, X Han, C Fan, T Zheng, S Mei - Energies, 2019‏ - mdpi.com
Transient stability status prediction (TSSP) plays an important role in situational awareness
of power system stability. One of the main challenges of TSSP is the high-dimensional input …

Constrained clustering with a complex cluster structure

M Śmieja, M Wiercioch - Advances in Data Analysis and Classification, 2017‏ - Springer
In this contribution we present a novel constrained clustering method, Constrained
clustering with a complex cluster structure (C4s), which incorporates equivalence …

Semi-supervised cross-entropy clustering with information bottleneck constraint

M Śmieja, BC Geiger - Information Sciences, 2017‏ - Elsevier
In this paper, we propose a semi-supervised clustering method, CEC-IB, that models data
with a set of Gaussian distributions and that retrieves clusters based on a partial labeling …

MOTiFS: Monte carlo tree search based feature selection

MU Chaudhry, JH Lee - Entropy, 2018‏ - mdpi.com
Given the increasing size and complexity of datasets needed to train machine learning
algorithms, it is necessary to reduce the number of features required to achieve high …

SVM with a neutral class

M Śmieja, J Tabor, P Spurek - Pattern Analysis and Applications, 2019‏ - Springer
In many real binary classification problems, in addition to the presence of positive and
negative classes, we are also given the examples of third neutral class, ie, the examples …

Semi-supervised model-based clustering with controlled clusters leakage

M Śmieja, Ł Struski, J Tabor - Expert Systems with Applications, 2017‏ - Elsevier
In this paper, we focus on finding clusters in partially categorized data sets. We propose a
semi-supervised version of Gaussian mixture model, called C3L, which retrieves natural …

Semi-supervised projected model-based clustering

L Guerra, C Bielza, V Robles, P Larrañaga - Data mining and knowledge …, 2014‏ - Springer
We present an adaptation of model-based clustering for partially labeled data, that is
capable of finding hidden cluster labels. All the originally known and discoverable clusters …