Victor Hugo C. de Albuquerque

Roohallah Alizadehsani, Solomon Sunday Oyelere, Sadiq Hussain et al.

The field of drug discovery has experienced a remarkable transformation with the advent of artificial intelligence (AI) and machine learning (ML) technologies. However, as these AI and ML models are becoming more complex, there is a growing need for transparency and interpretability of the models. Explainable Artificial Intelligence (XAI) is a novel approach that addresses this issue and provides a more interpretable understanding of the predictions made by machine learning models. In recent years, there has been an increasing interest in the application of XAI techniques to drug discovery. This review article provides a comprehensive overview of the current state-of-the-art in XAI for drug discovery, including various XAI methods, their application in drug discovery, and the challenges and limitations of XAI techniques in drug discovery. The article also covers the application of XAI in drug discovery, including target identification, compound design, and toxicity prediction. Furthermore, the article suggests potential future research directions for the application of XAI in drug discovery. The aim of this review article is to provide a comprehensive understanding of the current state of XAI in drug discovery and its potential to transform the field.

Renato W. R. de Souza, João V. C. de Oliveira, Leandro A. Passos et al.

In the past decades, fuzzy logic has played an essential role in many research areas. Alongside, graph-based pattern recognition has shown to be of great importance due to its flexibility in partitioning the feature space using the background from graph theory. Some years ago, a new framework for both supervised, semi-supervised, and unsupervised learning named Optimum-Path Forest (OPF) was proposed with competitive results in several applications, besides comprising a low computational burden. In this paper, we propose the Fuzzy Optimum-Path Forest, an improved version of the standard OPF classifier that learns the samples' membership in an unsupervised fashion, which are further incorporated during supervised training. Such information is used to identify the most relevant training samples, thus improving the classification step. Experiments conducted over twelve public datasets highlight the robustness of the proposed approach, which behaves similarly to standard OPF in worst-case scenarios.