pypi: QSAR | Projects | Ecosyste.ms: Papers

10.3390/ijms21010019

Use of QSAR Global Models and Molecular Docking for Developing New Inhibitors of c-src Tyrosine Kinase
Cited by: 8
Author(s): Robert Ancuceanu, Bogdan Ionel Tamba, C. Stoicescu, Mihaela Dinu
Software Mentions: 13
Published: almost 5 years ago

10.1038/s41598-020-60747-3

High-Throughput Screening to Predict Chemical-Assay Interference
Cited by: 25
Author(s): Alexandre Borrel, Ruili Huang, Srilatha Sakamuru, Menghang Xia, Anton Simeonov, Kamel Mansouri, Keith A. Houck, Richard S. Judson, Nicole Kleinstreuer
Software Mentions: 10
Published: over 4 years ago

10.3390/molecules25246057

QSAR Model for Predicting the Cannabinoid Receptor 1 Binding Affinity and Dependence Potential of Synthetic Cannabinoids
Cited by: 5
Author(s): Won Young Lee, So‐Jung Park, Ji-Young Hwang, Choon‐Gon Jang, Yong Sup Lee, Jongmin Kim, Xiaodi Zhao, Aekyung Park, Kyung Hoon Min, Choon‐Gon Jang, Hyun-Ju Park
Software Mentions: 7
Published: almost 4 years ago

10.1186/1758-2946-6-35

Proteochemometric modeling in a Bayesian framework
Cited by: 39
Author(s): Isidro Cortés-Ciriano, Gerard J. P. van Westen, Eelke B. Lenselink, Daniel S. Murrell, Andreas Bender, Thérèse E. Malliavin
Software Mentions: 7
Published: over 10 years ago

10.2174/1874104501711010212

Ezqsar: An R Package for Developing QSAR Models Directly From Structures
Cited by: 10
Author(s): Jamal Shamsara
Software Mentions: 6
Published: almost 7 years ago

10.1186/s13321-020-0408-x

Towards reproducible computational drug discovery
Cited by: 83
Author(s): Nalini Schaduangrat, Samuel Lampa, Saw Simeon, M. Paul Gleeson, Ola Spjuth, Chanin Nantasenamat
Software Mentions: 6
Published: almost 5 years ago

10.7717/peerj.1979

Origin of aromatase inhibitory activity via proteochemometric modeling
Cited by: 16
Author(s): Saw Simeon, Ola Spjuth, Maris Lapins, Sunanta Nabu, Nuttapat Anuwongcharoen, Virapong Prachayasittikul, Jarl E. S. Wikberg, Chanin Nantasenamat
Software Mentions: 5
Published: over 8 years ago

10.1186/s13321-018-0325-4

Large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery
Cited by: 91
Author(s): Nicolas Bosc, Francis Atkinson, Eloy Félix, Anna Gaulton, Anne Hersey, Andrew R. Leach
Software Mentions: 4
Published: almost 6 years ago

10.1186/s13321-021-00550-y

GenUI: interactive and extensible open source software platform for de novo molecular generation and cheminformatics
Cited by: 7
Author(s): Martin Šícho, Xuhan Liu, Daniel Svozil, Gerard J. P. van Westen
Software Mentions: 4
Published: about 3 years ago

10.3390/molecules26071996

Deciphering the Interactions of Bioactive Compounds in Selected Traditional Medicinal Plants against Alzheimer’s Diseases via Pharmacophore Modeling, Auto-QSAR, and Molecular Docking Approaches
Cited by: 25
Author(s): Oluwafemi Adeleke Ojo, Adebola Busola Ojo, Charles E. Okolie, Mary-Ann Chinyere Nwakama, Matthew Iyobhebhe, Ikponmwosa Owen Evbuomwan, Charles Obiora Nwonuma, Rotdelmwa Filibus Maimako, Abayomi Emmanuel Adegboyega, Odunayo Anthonia Taiwo, Khalaf F. Alsharif, Gaber El‐Saber Batiha
Software Mentions: 4
Published: over 3 years ago

10.3390/antibiotics10081005

Computational Drug Repurposing for Antituberculosis Therapy: Discovery of Multi-Strain Inhibitors
Cited by: 15
Author(s): Valeria V. Kleandrova, Marcus Tullius Scotti, Alejandro Speck‐Planche
Software Mentions: 3
Published: over 3 years ago

10.1186/s12859-020-03903-w

Comparison of seven in silico tools for evaluating of daphnia and fish acute toxicity: case study on Chinese Priority Controlled Chemicals and new chemicals
Cited by: 19
Author(s): Li Zhou, Deling Fan, Wei Yin, Wen Gu, Zhen Wang, Jining Liu, Lili Shi, Mingqing Liu, Guixiang Ji
Software Mentions: 3
Published: over 3 years ago

10.1007/s10994-017-5685-x

Meta-QSAR: a large-scale application of meta-learning to drug design and discovery
Cited by: 58
Author(s): Iván Olier, Noureddin Sadawi, G. Richard J. Bickerton, Joaquin Vanschoren, Crina Groşan, Larisa Soldatova, Ross D. King
Software Mentions: 3
Published: almost 7 years ago

10.1186/1758-2946-2-7

Collaborative development of predictive toxicology applications
Cited by: 94
Author(s): Barry Hardy, Nicki Douglas, Christoph Helma, Micha Rautenberg, Nina Jeliazkova, Vedrin Jeliazkov, Ivelina Nikolova, Romualdo Benigni, Olga Tcheremenskaia, Stefan Krämer, Tobias Girschick, Fabian Buchwald, Jörg Wicker, Andreas Karwath, Martin Gütlein, Andreas Maunz, Haralambos Sarimveis, Georgia Melagraki, Antreas Afantitis, Pantelis Sopasakis, D.T. Gallagher, Vladimir Poroikov, Д. А. Филимонов, Alexey Zakharov, Alexey Lagunin, Tatyana A. Gloriozova, С. С. Новиков, N. P. Skvortsova, Dmitry Druzhilovsky, Sunil Kumar Chawla, Indira Ghosh, Surajit Ray, Hitesh Patel, Sylvia Escher
Software Mentions: 3
Published: about 14 years ago

10.1016/j.heliyon.2019.e02640

QSAR analysis and molecular docking simulation of norepinephrine transporter (NET) inhibitors as anti-psychotic therapeutic agents
Cited by: 13
Author(s): Sabitu Babatunde Olasupo, Adamu Uzairu, Gideon Adamu Shallangwa, Gideon Adamu Shallangwa
Software Mentions: 3
Published: about 5 years ago

10.3390/molecules25010009

A Critical View of the Application of the APEX Software (Aqueous Photochemistry of Environmentally-Occurring Xenobiotics) to Predict Photoreaction Kinetics in Surface Freshwaters
Cited by: 25
Author(s): Davide Vione
Software Mentions: 3
Published: almost 5 years ago

10.3390/genes11101181

In Silico Model for Chemical-Induced Chromosomal Damages Elucidates Mode of Action and Irrelevant Positives
Cited by: 4
Author(s): Yuzo Fujita, Osamu Morita, Hiroshi Honda
Software Mentions: 3
Published: about 4 years ago

10.3389/fphar.2021.612659

Novel Methods and Approaches for Safety Evaluation of Nanoparticle Formulations: A Focus Towards In Vitro Models and Adverse Outcome Pathways
Cited by: 33
Author(s): Mounika Gayathri Tirumala, Pratibha Anchi, Susmitha Raja, Mahesh Rachamalla, Chandraiah Godugu
Software Mentions: 3
Published: about 3 years ago

10.3389/fbioe.2019.00214

Computational Assessment of the Pharmacological Profiles of Degradation Products of Chitosan
Cited by: 27
Author(s): Diana Larisa Roman, Marin Roman, Claudia Som, Mélanie Schmutz, Edgar García Hernández, Peter Wick, Tommaso Casalini, Giuseppe Perale, Vasile Ostafe, Adriana Isvoran
Software Mentions: 3
Published: about 5 years ago

10.3390/ijms21124193

Computer-Aided Ligand Discovery for Estrogen Receptor Alpha
Cited by: 31
Author(s): Divya Bafna, Fuqiang Ban, Paul S. Rennie, Kriti Singh, Artem Cherkasov
Software Mentions: 3
Published: over 4 years ago

10.7717/peerj.11716

ERpred: a web server for the prediction of subtype-specific estrogen receptor antagonists
Cited by: 2
Author(s): Nalini Schaduangrat, Aijaz Ahmad Malik, Chanin Nantasenamat
Software Mentions: 3
Published: over 3 years ago

10.3390/molecules24091698

Analysis and Comparison of Vector Space and Metric Space Representations in QSAR Modeling
Cited by: 13
Author(s): Samina Kausar, André O. Falcão
Software Mentions: 3
Published: over 5 years ago

10.1186/s13321-021-00537-9

QPHAR: quantitative pharmacophore activity relationship: method and validation
Cited by: 5
Author(s): Stefan Michael Kohlbacher, Thomas Langer, Thomas Seidel
Software Mentions: 3
Published: over 3 years ago

10.1186/s13321-021-00508-0

QSAR-Co-X: an open source toolkit for multitarget QSAR modelling
Cited by: 25
Author(s): Amit Kumar Halder, M. Natália D. S. Cordeiro
Software Mentions: 3
Published: over 3 years ago

10.1186/s13321-018-0303-x

A new chemoinformatics approach with improved strategies for effective predictions of potential drugs
Cited by: 9
Author(s): Ming C. Hao, Stephen H. Bryant, Yanli Wang
Software Mentions: 2
Published: about 6 years ago

10.3390/antibiotics9050223

Antimicrobial Isoflavones and Derivatives from Erythrina (Fabaceae): Structure Activity Perspective (Sar & Qsar) on Experimental and Mined Values Against Staphylococcus aureus
Cited by: 16
Author(s): Nicholas J. Sadgrove, Tiago Branquinho Oliveira, G.P. Khumalo, Sandy van Vuuren, Ben‐Erik Van Wyk
Software Mentions: 2
Published: over 4 years ago

10.1186/1471-2105-11-339

Kinome-wide interaction modelling using alignment-based and alignment-independent approaches for kinase description and linear and non-linear data analysis techniques
Cited by: 54
Author(s): Maris Lapins, Jarl E. S. Wikberg
Software Mentions: 2
Published: over 14 years ago

10.1186/1471-2164-15-S9-S3

Fragment based group QSAR and molecular dynamics mechanistic studies on arylthioindole derivatives targeting the α-β interfacial site of human tubulin
Cited by: 17
Author(s): Chetna Tyagi, Ankita Gupta, Sumit Goyal, Jaspreet Kaur Dhanjal, Abhinav Grover
Software Mentions: 2
Published: almost 10 years ago

10.3762/bjoc.12.267

Computational methods in drug discovery
Cited by: 362
Author(s): Sumudu P. Leelananda, Steffen Lindert
Software Mentions: 2
Published: almost 8 years ago

10.1155/2018/2727619

Synthesis of Pyrazolone Derivatives and Their Nanometer Ag(I) Complexes and Physicochemical, DNA Binding, Antitumor, and Theoretical Implementations
Cited by: 24
Author(s): Ismail Althagafi, Nashwa M. El‐Metwaly, Marwa G. Elghalban, Thoraya A. Farghaly, Abdalla M. Khedr
Software Mentions: 2
Published: almost 7 years ago

10.1155/2014/769867

<i>In Silico</i>Investigation of Traditional Chinese Medicine Compounds to Inhibit Human Histone Deacetylase 2 for Patients with Alzheimer’s Disease
Cited by: 12
Author(s): Tzu-Chieh Hung, Wen‐Yuan Lee, Kuen‐Bao Chen, Yueh-Chiu Chan, Cheng-Chun Lee, Calvin Yu-Chian Chen
Software Mentions: 2
Published: almost 11 years ago

10.3390/biom11040579

Chemoinformatics Studies on a Series of Imidazoles as Cruzain Inhibitors
Cited by: 5
Author(s): Alex R. Medeiros, Leonardo L. G. Ferreira, Márcia Regina de Souza, Celso de Oliveira Rezende, Rocio Marisol Espinoza Chávez, Luiz C. Dias, Adriano D. Andricopulo
Software Mentions: 2
Published: over 3 years ago

10.3390/biom9100577

A Computational Toxicology Approach to Screen the Hepatotoxic Ingredients in Traditional Chinese Medicines: Polygonum multiflorum Thunb as a Case Study
Cited by: 19
Author(s): Shuaibing He, Xuelian Zhang, Shan Lu, Ting Zhu, Guibo Sun, Xiaobo Sun
Software Mentions: 2
Published: about 5 years ago

10.3390/molecules23010186

Synthesis, Anti-Proliferative Activity Evaluation and 3D-QSAR Study of Naphthoquinone Derivatives as Potential Anti-Colorectal Cancer Agents
Cited by: 9
Author(s): Julio Acuña, Jhoan Piermattey, Daneiva Caro, Sven Bannwitz, L Barrios, Juan‐Felipe López, Yanet Ocampo, Ricardo Vivas‐Reyes, Fabio Aristizábal, Ricardo Gaitán, Klaus Müller, Luís Franco
Software Mentions: 2
Published: almost 7 years ago

10.3390/molecules24244537

Nano-(Q)SAR for Cytotoxicity Prediction of Engineered Nanomaterials
Cited by: 34
Author(s): Andrey A. Buglak, Anatoly V. Zherdev, Boris B. Dzantiev
Software Mentions: 2
Published: almost 5 years ago

10.7717/peerj-cs.515

A deep learning approach to predict blood-brain barrier permeability
Cited by: 9
Author(s): Shrooq Alsenan, Isra Al-Turaiki, Alaaeldin M. Hafez
Software Mentions: 2
Published: over 3 years ago

10.1007/s11095-018-2561-8

QSAR Development for Plasma Protein Binding: Influence of the Ionization State
Cited by: 11
Author(s): Cosimo Toma, Domenico Gadaleta, Alessandra Roncaglioni, Andrey A. Toropov, Alla P. Toropova, Marco Marzo, Emilio Benfenati
Software Mentions: 2
Published: almost 6 years ago

10.1098/rsta.2012.0085

Developing cloud applications using the e-Science Central platform
Cited by: 76
Author(s): Hugo Hiden, Simon Woodman, Paul Watson, Jacek Cała
Software Mentions: 2
Published: almost 12 years ago

10.1371/journal.pone.0027518

Which Compound to Select in Lead Optimization? Prospectively Validated Proteochemometric Models Guide Preclinical Development
Cited by: 48
Author(s): Gerard J. P. van Westen, Jörg K. Wegner, Peggy Geluykens, Leen Kwanten, Inge Vereycken, Anik Peeters, Adriaan P. IJzerman, Herman van Vlijmen, Andreas Bender
Software Mentions: 2
Published: almost 13 years ago

10.1371/journal.pone.0097696

Designing Anti-Influenza Aptamers: Novel Quantitative Structure Activity Relationship Approach Gives Insights into Aptamer – Virus Interaction
Cited by: 33
Author(s): Boaz Musafia, Rony Oren-Banaroya, Silvia Noiman
Software Mentions: 2
Published: over 10 years ago

10.1371/journal.pone.0204378

The integration of pharmacophore-based 3D QSAR modeling and virtual screening in safety profiling: A case study to identify antagonistic activities against adenosine receptor, A2A, using 1,897 known drugs
Cited by: 19
Author(s): Fan Fan, Dora Toledo Warshaviak, Hisham K. Hamadeh, Robert T. Dunn
Software Mentions: 2
Published: almost 6 years ago

10.1186/1752-153X-1-32

Predicting toxicity through computers: a changing world
Cited by: 27
Author(s): Emilio Benfenati
Software Mentions: 2
Published: almost 17 years ago

10.1039/c9sc04606b

DeltaDelta neural networks for lead optimization of small molecule potency
Cited by: 44
Author(s): José Jiménez-Luna, Laura Pérez‐Benito, Gerard Martínez-Rosell, Simone Sciabola, Rubben Torella, Gary Tresadern, Gianni De Fabritiis
Software Mentions: 2
Published: almost 6 years ago

10.1016/j.csbj.2021.08.011

A review on machine learning approaches and trends in drug discovery
Cited by: 115
Author(s): Paula Carracedo-Reboredo, José Liñares-Blanco, Nereida Rodríguez-Fernández, Francisco Cedrón, Francisco J. Nóvoa, Adrián Carballal, Víctor Maojo, Alejandro Pazos, Carlos Fernández-Lozano
Software Mentions: 2
Published: almost 4 years ago

10.1289/ehp.1409342

Chemical Safety Assessment Using Read-Across: Assessing the Use of Novel Testing Methods to Strengthen the Evidence Base for Decision Making
Cited by: 83
Author(s): Elisabet Berggren, Patric Amcoff, Romualdo Benigni, Karen Blackburn, Edward W. Carney, Mark T.D. Cronin, Hubert Deluyker, F. Gautier, Richard S. Judson, Georges Kass, Detlef Keller, Derek J. Knight, Werner Lilienblum, Catherine Mahony, Ivan Rusyn, T.W. Schultz, Michael Schwarz, Gerrit Schüürmann, Andrew White, J. S. Burton, Alfonso Lostia, Sharon Munn, Andrew Worth
Software Mentions: 2
Published: almost 9 years ago

10.3389/fphar.2018.00864

Discovery and Identification of Pyrazolopyramidine Analogs as Novel Potent Androgen Receptor Antagonists
Cited by: 5
Author(s): Lingyan Wang, Tian-Qing Song, Xin Wang, Jiazhong Li
Software Mentions: 2
Published: about 6 years ago

10.1186/1758-2946-2-5

Towards interoperable and reproducible QSAR analyses: Exchange of datasets
Cited by: 39
Author(s): Ola Spjuth, Egon Willighagen, Rajarshi Guha, Martin Eklund, Jarl E. S. Wikberg
Software Mentions: 2
Published: over 14 years ago

10.1186/1758-2946-5-16

Using Pareto points for model identification in predictive toxicology
Cited by: 4
Author(s): Anna Palczewska, Daniel Neagu, Mick Ridley
Software Mentions: 2
Published: over 11 years ago

10.1186/s13321-015-0063-9

Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small molecules
Cited by: 30
Author(s): Shardul Paricharak, Isidro Cortés-Ciriano, Adriaan P. IJzerman, Thérèse E. Malliavin, Andreas Bender
Software Mentions: 2
Published: over 9 years ago

10.1186/s13321-015-0082-6

QSAR DataBank repository: open and linked qualitative and quantitative structure–activity relationship models
Cited by: 53
Author(s): Villu Ruusmann, Sulev Sild, Uko Maran
Software Mentions: 2
Published: over 9 years ago

10.1186/s13321-017-0256-5

An automated framework for QSAR model building
Cited by: 53
Author(s): Samina Kausar, André O. Falcão
Software Mentions: 2
Published: almost 7 years ago

10.1186/s13321-019-0392-1

Multi-task learning with a natural metric for quantitative structure activity relationship learning
Cited by: 13
Author(s): Noureddin Sadawi, Iván Olier, Joaquin Vanschoren, Jan N. van Rijn, Jérémy Besnard, G. Richard J. Bickerton, Crina Groşan, Larisa Soldatova, Ross D. King
Software Mentions: 2
Published: about 5 years ago

10.1038/srep36595

Predicting Subtype Selectivity for Adenosine Receptor Ligands with Three-Dimensional Biologically Relevant Spectrum (BRS-3D)
Cited by: 13
Author(s): Shan He, Bing Hu, Zheng-Kun Kuang, Dong Wang, De-Xin Kong
Software Mentions: 2
Published: about 8 years ago

10.1038/s41598-021-82796-y

A machine learning method based on the genetic and world competitive contests algorithms for selecting genes or features in biological applications
Cited by: 11
Author(s): Yosef Masoudi-Sobhanzadeh, Habib MotieGhader, Yadollah Omidi, Ali Masoudi‐Nejad
Software Mentions: 2
Published: almost 4 years ago

10.3390/jfb6020171

Carbohydrate-Derived Amphiphilic Macromolecules: A Biophysical Structural Characterization and Analysis of Binding Behaviors to Model Membranes
Cited by: 1
Author(s): Adriana A. T. Martin, Michael D. Tomasini, Vladyslav Kholodovych, Li Gu, Sven D. Sommerfeld, Kathryn E. Uhrich, N. Sanjeeva Murthy, William J. Welsh, Prabhas V. Moghe
Software Mentions: 2
Published: over 9 years ago

10.1155/2014/658016

Target Based Designing of Anthracenone Derivatives as Tubulin Polymerization Inhibiting Agents: 3D QSAR and Docking Approach
Cited by: 2
Author(s): Abdul Samad, Moawiah M. Naffaa, Md. Afroz Bakht, Manav Malhotra, Majid Ahmad Ganaie
Software Mentions: 2
Published: over 10 years ago

10.3390/ijerph120910549

Effective Strategies for Monitoring and Regulating Chemical Mixtures and Contaminants Sharing Pathways of Toxicity
Cited by: 8
Author(s): Arjun K. Venkatesan, Rolf U. Halden
Software Mentions: 2
Published: about 9 years ago

10.3390/ijms11072681

Principal Component Analysis of HPLC Retention Data and Molecular Modeling Structural Parameters of Cardiovascular System Drugs in View of Their Pharmacological Activity
Cited by: 6
Author(s): Jolanta Stasiak, Marcin Koba, Leszek Bober, Tomasz Bączek
Software Mentions: 2
Published: over 14 years ago

10.3390/ijms11103846

Recent Advances in Fragment-Based QSAR and Multi-Dimensional QSAR Methods
Cited by: 99
Author(s): Kyaw Zeyar Myint, Xiang‐Qun Xie
Software Mentions: 2
Published: about 14 years ago

10.3390/ijms15057158

Nanoinformatics: Emerging Databases and Available Tools
Cited by: 61
Author(s): Paladugu Suresh, Sangdun Choi
Software Mentions: 2
Published: over 10 years ago

10.3390/ijms20225713

Antimicrobial Peptides as Anti-Infective Agents in Pre-Post-Antibiotic Era?
Cited by: 80
Author(s): Tomislav Rončević, Jasna Puizina, Alessandro Tossi
Software Mentions: 2
Published: about 5 years ago

10.3390/ijms21218037

QSAR Implementation for HIC Retention Time Prediction of mAbs Using Fab Structure: A Comparison between Structural Representations
Cited by: 5
Author(s): Micael Karlberg, João Victor de Souza, Lanyu Fan, Arathi Kizhedath, Agnieszka K. Bronowska, Jarka Glassey
Software Mentions: 2
Published: about 4 years ago

10.3390/ijms22105176

Functional and Material Properties in Nanocatalyst Design: A Data Handling and Sharing Problem
Cited by: 6
Author(s): Daniel Lach, Uladzislau Zhdan, Adam Smoliński, Jarosław Polański
Software Mentions: 2
Published: over 3 years ago

10.3390/ijms22147283

Biological Activities Related to Plant Protection and Environmental Effects of Coumarin Derivatives: QSAR and Molecular Docking Studies
Cited by: 7
Author(s): Vesna Rastija, Karolina Vrandečić, Jasenka Ćosić, Ivana Majić, Gabriella Kanižai Šarić, Dejan Agić, Maja Karnaš, Melita Lončarić, Maja Molnar
Software Mentions: 2
Published: over 3 years ago

10.1098/rsif.2014.1289

Cheaper faster drug development validated by the repositioning of drugs against neglected tropical diseases
Cited by: 92
Author(s): Kevin Williams, Elizabeth Bilsland, Andrew C. Sparkes, Wayne Aubrey, Michael J. Young, Larisa Soldatova, Kurt De Grave, Jan Ramon, Michaela de Clare, Worachart Sirawaraporn, Stephen G. Oliver, Ross D. King
Software Mentions: 2
Published: over 9 years ago

10.1016/j.comtox.2018.12.002

Computational models for the assessment of manufactured nanomaterials: Development of model reporting standards and mapping of the model landscape
Cited by: 28
Author(s): Lara Lamon, David Asturiol, Alejandro Vílchez, R. Ruperez-Illescas, Joan Cabellos, Andrea-N. Richarz, Andrew Worth
Software Mentions: 1
Published: almost 6 years ago

10.1093/database/baaa045

Curation of cancer hallmark-based genes and pathways for in silico characterization of chemical carcinogenesis
Cited by: 4
Author(s): Peir‐In Liang, Chia-Chi Wang, Hsien Jen Cheng, Shan Shan Wang, Ying Lin, Pinpin Lin, Chun Wei Tung
Software Mentions: 1
Published: almost 5 years ago

10.17179/excli2018-1734

Read across for the derivation of Indoor Air Guidance Values supported by PBTK modelling.
Cited by: 0
Author(s): Thomas Schupp
Software Mentions: 1
Published: almost 7 years ago

10.1186/1476-069X-4-2

Perils of paradigm: Complexity, policy design, and the Endocrine Disruptor Screening Program
Cited by: 18
Author(s): Jason Vogel
Software Mentions: 1
Published: almost 20 years ago

10.1289/ehp.1001925

Computational Toxicology: Realizing the Promise of the Toxicity Testing in the 21st Century
Cited by: 76
Author(s): Ivan Rusyn, George P. Daston
Software Mentions: 1
Published: over 14 years ago

10.3390/ijms22168557

Quantitative Structure-Activity Relationship (QSAR) Studies on the Toxic Effects of Nitroaromatic Compounds (NACs): A Systematic Review
Cited by: 26
Author(s): Tao Huang, Guizhi Sun, Lu Zhao, Na Zhang, Rugang Zhong, Yongzhen Peng
Software Mentions: 1
Published: over 3 years ago

10.1002/em.22346

Utility of a next generation framework for assessment of genomic damage: A case study using the industrial chemical benzene
Cited by: 19
Author(s): Mirjam Luijten, Nicholas Ball, Kerry L. Dearfield, B. Bhaskar Gollapudi, George E. Johnson, Federica Madia, Lauren Peel, Stefan Pfuhler, Raja S. Settivari, Wouter ter Burg, Paul A. White, Jan van Benthem
Software Mentions: 1
Published: almost 5 years ago

10.1186/s12302-016-0072-y

A weight-of-evidence approach to assess chemicals: case study on the assessment of persistence of 4,6-substituted phenolic benzotriazoles in the environment
Cited by: 13
Author(s): Marc Brandt, Eva Becker, Ulrich Jöhncke, Daniel Sättler, Christoph Schulte
Software Mentions: 1
Published: almost 9 years ago

10.1007/s11356-016-6679-0

Risk-based prioritization of pharmaceuticals in the natural environment in Iraq
Cited by: 40
Author(s): Omar S.A. Al-Khazrajy, Alistair B.A. Boxall
Software Mentions: 1
Published: over 8 years ago

10.12688/f1000research.8317.3

Understanding covariate shift in model performance
Cited by: 2
Author(s): Georgia B. McGaughey, W. Patrick Walters, Brian B. Goldman
Software Mentions: 1
Published: about 8 years ago

10.12688/f1000research.27217.2

Cancer T-cell therapy: building the foundation for a cure
Cited by: 1
Author(s): Alexander Kamb, William Y. Go
Software Mentions: 1
Published: almost 4 years ago

10.3390/molecules18089061

Determining Chemical Reactivity Driving Biological Activity from SMILES Transformations: The Bonding Mechanism of Anti-HIV Pyrimidines
Cited by: 26
Author(s): Mihai V. Putz, Nicoleta A. Dudaş
Software Mentions: 1
Published: over 11 years ago

10.3389/fchem.2020.573121

Application of In Silico and HTS Approaches to Identify Nuclear Import Inhibitors for Venezuelan Equine Encephalitis Virus Capsid Protein: A Case Study
Cited by: 4
Author(s): Sharon Shechter, David R. Thomas, David A. Jans
Software Mentions: 1
Published: almost 4 years ago

10.3389/fchem.2020.00726

Computational Approaches in Preclinical Studies on Drug Discovery and Development
Cited by: 97
Author(s): Feng-Xu Wu, Yuquan Zhou, Langhui Li, Xianhuan Shen, Ganying Chen, Xiaoqing Wang, Xianyang Liang, Mengyuan Tan, Zunnan Huang
Software Mentions: 1
Published: about 4 years ago

10.3389/fchem.2021.740495

Design of Experiments for Matrix-Assisted Laser Desorption/Ionization of Amphiphilic Poly(Ethylene Oxide)-b-Polystyrene Block Copolymers
Cited by: 1
Author(s): Hélène Pizzala, Magalie Claeys‐Bruno, Valérie Monnier, Michelle Sergent, Laurence Charles
Software Mentions: 1
Published: about 3 years ago

10.3389/fgene.2019.00368

Informatics and Computational Methods in Natural Product Drug Discovery: A Review and Perspectives
Cited by: 79
Author(s): Joseph D. Romano, Nicholas P. Tatonetti
Software Mentions: 1
Published: over 5 years ago

10.3389/fmicb.2020.01651

Mathematical Modeling Approaches for Assessing the Joint Toxicity of Chemical Mixtures Based on Luminescent Bacteria: A Systematic Review
Cited by: 12
Author(s): Dan Wang, Shan Wang, Lin-Ming Bai, Muhammad Nasir, Shanshan Li, Yan Wei
Software Mentions: 1
Published: over 4 years ago

10.3389/fmicb.2018.02354

Production of Bioactive Peptides by Lactobacillus Species: From Gene to Application
Cited by: 134
Author(s): Cyril Raveschot, Benoît Cudennec, François Coutte, Christophe Flahaut, Marc Frémont, Djamel Drider, Pascal Dhulster
Software Mentions: 1
Published: about 6 years ago

10.3389/fmicb.2019.03097

Computer-Aided Design of Antimicrobial Peptides: Are We Generating Effective Drug Candidates?
Cited by: 115
Author(s): Marlon Henrique Cardoso, Raquel Q. Orozco, Samilla B. Rezende, Gisele Regina Rodrigues, Karen G. N. Oshiro, Elizabete de Souza Cândido, Octávio Luiz Franco
Software Mentions: 1
Published: almost 5 years ago

10.3390/ijms151121381

Structure–Biological Function Relationship Extended to Mitotic Arrest-Deficient 2-Like Protein Mad2 Native and Mutants-New Opportunity for Genetic Disorder Control
Cited by: 2
Author(s): Speranța Avram, Adina L. Milac, Maria Mernea, Dan Mihăilescu, Mihai V. Putz, Cătălin Buiu
Software Mentions: 1
Published: about 10 years ago

10.3389/fphar.2020.00733

Discovering Anti-Cancer Drugs via Computational Methods
Cited by: 119
Author(s): Weihong Cui, Adnane Aouidate, Shouguo Wang, Qiuliyang Yu, Yanhua Li, Shuguang Yuan
Software Mentions: 1
Published: over 4 years ago

10.3389/fphar.2016.00017

Consequences of New Approach of Chemical Stability Tests of Active Pharmaceutical Ingredients (APIs)
Cited by: 17
Author(s): Marzena Jamrógiewicz
Software Mentions: 1
Published: almost 9 years ago

10.3390/molecules17032298

Experimental Methodologies and Evaluations of Computer-Aided Drug Design Methodologies Applied to a Series of 2-Aminothiophene Derivatives with Antifungal Activities
Cited by: 26
Author(s): Luciana Scotti, Marcus Tullius Scotti, Edeltrudes de Oliveira Lima, Marcelo Sobral da Silva, Maria do Carmo Alves de Lima, Ivan da Rocha Pitta, Ricardo Olímpio de Moura, Jaismary Gonzaga Batista de Oliveira, Rayssa Marques Duarte da Cruz, Francisco Jaime Bezerra Mendonça-Júnior
Software Mentions: 1
Published: over 12 years ago

10.3390/molecules26113102

Metoprolol and Its Degradation and Transformation Products Using AOPs—Assessment of Aquatic Ecotoxicity Using QSAR
Cited by: 7
Author(s): Melanie Voigt, Indra Bartels, Dorothee Schmiemann, Lars Votel, Kerstin Hoffmann-Jacobsen, Martin Jaeger
Software Mentions: 1
Published: over 3 years ago

10.1186/s41021-020-00163-1

An assessment of mutagenicity of chemical substances by (quantitative) structure–activity relationship
Cited by: 30
Author(s): Masamitsu Honma
Software Mentions: 1
Published: over 4 years ago

10.1186/s41021-020-00170-2

Report of the Joint Meeting of the 6th Asian Congress on Environmental Mutagens and the 48th Annual Meeting of the Japanese Environmental Mutagen Society, Tokyo, November 18–20, 2019
Cited by: 1
Author(s): Masamitsu Honma
Software Mentions: 1
Published: almost 4 years ago

10.3390/ma13112500

Representation of the Structure—A Key Point of Building QSAR/QSPR Models for Ionic Liquids
Cited by: 5
Author(s): Anna Rybińska-Fryca, Anita Sosnowska, Tomasz Puzyn
Software Mentions: 1
Published: over 4 years ago

10.2478/v10102-010-0025-z

Acute toxicity of binary mixtures: alternative methods, QSAR and mechanisms
Cited by: 4
Author(s): M Tichý, Iveta Hanzlíková, Marián Rucki, Adéla Pokorná, Rút Uzlová, Jana Tůmová
Software Mentions: 1
Published: almost 17 years ago

10.1021/acs.jcim.1c00293

Machine Learning Strategies When Transitioning between Biological Assays
Cited by: 3
Author(s): Staffan Arvidsson, Ernst Ahlberg, Tobias Noeske, Ola Spjuth
Software Mentions: 1
Published: over 3 years ago

10.3390/ijms18122511

The Evaluation of Pro-Cognitive and Antiamnestic Properties of Berberine and Magnoflorine Isolated from Barberry Species by Centrifugal Partition Chromatography (CPC), in Relation to QSAR Modelling
Cited by: 20
Author(s): Wirginia Kukuła-Koch, Marta Kruk-Słomka, Katarzyna Stępnik, Radosław Szalak, Grażyna Biała
Software Mentions: 1
Published: almost 7 years ago

10.3390/md18120602

Synthesis, Cytotoxic Activity Evaluation and Quantitative Structure-ActivityAnalysis of Substituted 5,8-Dihydroxy-1,4-naphthoquinones and Their O- and S-Glycoside Derivatives Tested against Neuro-2a Cancer Cells
Cited by: 4
Author(s): С. Г. Полоник, G. N. Likhatskaya, Yuri E. Sabutskii, Dmitry N. Pelageev, В. А. Денисенко, Еvgeny А. Pislyagin, Ekaterina A. Chingizova, Ekaterina S. Menchinskaya, Dmitry L. Aminin
Software Mentions: 1
Published: almost 4 years ago

10.1186/1758-2946-3-S1-O18

On the validity of popular assumptions in computational drug design
Cited by: 9
Author(s): G. Klebe
Software Mentions: 1
Published: over 13 years ago

10.1186/1758-2946-5-S1-P47

Neural network based classification of acute toxicity of phthalate esters to fathead minnow
Cited by: 0
Author(s): V. Arulmozhi, Rajesh Reghunadhan
Software Mentions: 1
Published: over 11 years ago

10.3390/ijms20040995

Quantitative Structure-Activity Relationship Study of Antioxidant Tripeptides Based on Model Population Analysis
Cited by: 19
Author(s): Baichuan Deng, Hongrong Long, Tianyue Tang, Xiaojun Ni, Jialuo Chen, Guangming Yang, Fan Zhang, Ruihua Cao, Dong‐Sheng Cao, Maomao Zeng, Lunzhao Yi
Software Mentions: 1
Published: over 5 years ago

10.1186/1758-2946-6-25

QSAR DataBank - an approach for the digital organization and archiving of QSAR model information
Cited by: 38
Author(s): Villu Ruusmann, Sulev Sild, Uko Maran
Software Mentions: 1
Published: over 10 years ago

Projects: pypi: QSAR

Papers Mentioning QSAR 176