Efficiency of different measures for defining the applicability domain of classification models

by Waldemar Klingspohn, Miriam Mathea, Antonius ter Laak, Nikolaus Heinrich, Knut Baumann
Published 2017-08-01

Structure-based design and activity modeling of novel epidermal growth factor receptor kinase inhibitors; an in silico approach

by Muhammad Tukur Ibrahim, Adamu Uzairu, Gideon Adamu Shallangwa, Sani Uba
Published 2020-09-01

Quantitative structure-activity relationship, molecular docking, drug-likeness, and pharmacokinetic studies of some non-small cell lung cancer therapeutic agents

by Muhammad Tukur Ibrahim, Adamu Uzairu, Sani Uba, Gideon Adamu Shallangwa
Published 2020-12-01

Comparison of Different Approaches to Define the Applicability Domain of QSAR Models

by Roberto Todeschini, Viviana Consonni, Andrea Mauri, Davide Ballabio, Kamel Mansouri, Faizan Sahigara
Published 2012-04-01

Additive SMILES-Based Carcinogenicity Models: Probabilistic Principles in the Search for Robust Predictions

by Emilio Benfenati, Andrey A. Toropov, Alla P. Toropova
Published 2009-07-01

Study of the Applicability Domain of the QSAR Classification Models by Means of the Rivality and Modelability Indexes

by Irene Luque Ruiz, Miguel Ángel Gómez-Nieto
Published 2018-10-01

Machine learning methods to predict the cultivation age of Panacis Quinquefolii Radix

by Xiaowen Hu, Hua Yan, Xiaodong Wang, Zonghu Wang, Yuanpeng Li, Lianjun Zheng, Jianbo Yang, Wenguang Jing, Xianlong Cheng, Feng Wei, Shuangcheng Ma
Published 2021-10-01

vNN Web Server for ADMET Predictions

by Patric Schyman, Ruifeng Liu, Valmik Desai, Anders Wallqvist
Published 2017-12-01

IN SILICO STUDY FOR INVESTIGATING AND PREDICTING THE ACTIVITIES OF 1,2,4-TRIAZOLE DERIVATIES AS POTENT ANTI-TUBERCULAR AGENTS

by SHOLA ELIJAH ADENIJI, Sani Uba, Adamu Uzairu
Published 2018-07-01

QSPR modelling of the octanol/water partition coefficient of organometallic substances by optimal SMILES-based descriptors

by Toropov Andrey, Toropova Alla, Benfenati Emilio
Published 2009-12-01

Methodology of aiQSAR: a group-specific approach to QSAR modelling

by Kristijan Vukovic, Domenico Gadaleta, Emilio Benfenati
Published 2019-04-01

An Inverse Neural Controller Based on the Applicability Domain of RBF Network Models

by Alex Alexandridis, Marios Stogiannos, Nikolaos Papaioannou, Elias Zois, Haralambos Sarimveis
Published 2018-01-01

Probabilistic Random Forest improves bioactivity predictions close to the classification threshold by taking into account experimental uncertainty

by Lewis H. Mervin, Maria-Anna Trapotsi, Avid M. Afzal, Ian P. Barrett, Andreas Bender, Ola Engkvist
Published 2021-08-01

Quantitative structure–activity relationship study on potent anticancer compounds against MOLT-4 and P388 leukemia cell lines

by David Ebuka Arthur, Adamu Uzairu, Paul Mamza, Stephen Abechi
Published 2016-09-01

SimBoost: a read-across approach for predicting drug–target binding affinities using gradient boosting machines

by Tong He, Marten Heidemeyer, Fuqiang Ban, Artem Cherkasov, Martin Ester
Published 2017-04-01

Comprehensive Analysis of Applicability Domains of QSPR Models for Chemical Reactions

by Assima Rakhimbekova, Timur I. Madzhidov, Ramil I. Nugmanov, Timur R. Gimadiev, Igor I. Baskin, Alexandre Varnek
Published 2020-08-01

Assessing the calibration in toxicological in vitro models with conformal prediction

by Andrea Morger, Fredrik Svensson, Staffan Arvidsson McShane, Niharika Gauraha, Ulf Norinder, Ola Spjuth, Andrea Volkamer
Published 2021-04-01

IN-SILICO STUDY FOR PREDICTING THE INHIBITION CONCENTRATION OF SOME HETEROCYCLIC AND PHENYLIC COMPOUNDS AS POTENT HERBICIDES USING THE MLR - GFA APPROACH

by SAIDU TUKUR, GIDEON ADAMU SHALLANGWA, ADAMU UZAIRU, ABDULKADIR IBRAHIM
Published 2019-03-01

How Open Data Shapes In Silico Transporter Modeling

by Floriane Montanari, Barbara Zdrazil
Published 2017-03-01

A hybrid framework for improving uncertainty quantification in deep learning-based QSAR regression modeling

by Dingyan Wang, Jie Yu, Lifan Chen, Xutong Li, Hualiang Jiang, Kaixian Chen, Mingyue Zheng, Xiaomin Luo
Published 2021-09-01