MASSA Algorithm: an automated rational sampling of training and test subsets for QSAR modeling

Designing drugs when there is low data availability: one-shot learning and other approaches to face the issues of a long-term concern

(2022) Gabriel C. Veríssimo et al.   Expert Opinion on Drug Discovery

QSAR-Co-X: an open source toolkit for multitarget QSAR modelling

(2021) Amit Kumar Halder et al.   Journal of Cheminformatics

Machine Learning in Drug Discovery: A Review

(2021) Suresh Dara et al.   ARTIFICIAL INTELLIGENCE REVIEW

Molecular insights on ABL kinase activation using tree-based machine learning models and molecular docking

(2021) Philipe Oliveira Fernandes et al.   MOLECULAR DIVERSITY

Effective data-balancing methods for class-imbalanced genotoxicity datasets using machine learning algorithms and molecular fingerprints

(2021) Su-Yong Bae et al.   Computational Toxicology

SciPy 1.0: fundamental algorithms for scientific computing in Python

(2020) Pauli Virtanen et al.   NATURE METHODS

QSAR studies on the human sirtuin 2 inhibition by non-covalent 7,5,2-anilinobenzamide derivatives

(2019) Glaucio Monteiro Ferreira et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

QSAR-Co: An Open Source Software for Developing Robust Multitasking or Multitarget Classification-Based QSAR Models

(2019) Pravin Ambure et al.   Journal of Chemical Information and Modeling

Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery

(2019) Xin Yang et al.   CHEMICAL REVIEWS

HQSAR and random forest-based QSAR models for anti-T. vaginalis activities of nitroimidazoles derivatives

(2019) Gabriel Corrêa Veríssimo et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

New Workflow for QSAR Model Development from Small Data Sets: Small Dataset Curator and Small Dataset Modeler. Integration of Data Curation, Exhaustive Double Cross-Validation, and a Set of Optimal Model Selection Techniques

(2019) Pravin Ambure et al.   Journal of Chemical Information and Modeling

Hologram QSAR study on the critical micelle concentration of Gemini surfactants

(2019) Long Jiao et al.   COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS

On the relationship of anthranilic derivatives structure and the FXR (Farnesoid X receptor) agonist activity

(2018) Thales Kronenberger et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Deep reinforcement learning for de novo drug design

(2018) Mariya Popova et al.   Science Advances

Studies of Staphylococcus aureus FabI inhibitors: fragment-based approach based on holographic structure–activity relationship analyses

(2017) Thales Kronenberger et al.   Future Medicinal Chemistry

Impact assessment of the rational selection of training and test sets on the predictive ability of QSAR models

(2017) M. F. Andrada et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Synthesis, cytotoxic activity evaluation and HQSAR study of novel isosteviol derivatives as potential anticancer agents

(2016) Cong-Jun Liu et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Quantitative structure–activity relationships (HQSAR, CoMFA, and CoMSIA) studies for COX-2 selective inhibitors

(2016) Renan A. Gomes et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

A Historical Excursus on the Statistical Validation Parameters for QSAR Models: A Clarification Concerning Metrics and Terminology

(2016) Paola Gramatica et al.   Journal of Chemical Information and Modeling

Convergent QSAR studies on a series of NK3receptor antagonists for schizophrenia treatment

(2015) Marina Candido Primi et al.   JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

Effect of information leakage and method of splitting (rational and random) on external predictive ability and behavior of different statistical parameters of QSAR model

(2014) Vijay H. Masand et al.   MEDICINAL CHEMISTRY RESEARCH

QSAR Modeling: Where Have You Been? Where Are You Going To?

(2013) Artem Cherkasov et al.   JOURNAL OF MEDICINAL CHEMISTRY

Does Rational Selection of Training and Test Sets Improve the Outcome of QSAR Modeling?

(2012) Todd M. Martin et al.   Journal of Chemical Information and Modeling

Real External Predictivity of QSAR Models: How To Evaluate It? Comparison of Different Validation Criteria and Proposal of Using the Concordance Correlation Coefficient

(2011) Nicola Chirico et al.   Journal of Chemical Information and Modeling

Investigating the influence of data splitting on the predictive ability of QSAR/QSPR models

(2011) Tomasz Puzyn et al.   STRUCTURAL CHEMISTRY

Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database

(2010) Paul C. D. Hawkins et al.   Journal of Chemical Information and Modeling

Principles of Proper Validation: use and abuse of re-sampling for validation

(2010) Kim H. Esbensen et al.   JOURNAL OF CHEMOMETRICS

Studies of cannabinoid-1 receptor antagonists for the treatment of obesity: Hologram QSAR model for biarylpyrazolyl oxadiazole ligands

(2009) Mao Ye et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS