Ecosyste.ms: Papers

An open API service providing mapping between scientific papers and software projects that are mentioned in them.
All mentions data is based on the CZI Software Mentions dataset.

Projects: pypi: MolVS

https://packages.ecosyste.ms/registries/pypi.org/packages/MolVS

Molecule Validation and Standardization
11 versions
Latest release: over 6 years ago
1,958 downloads last month

Papers Mentioning MolVS 25

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/ijms20194833

Skin Doctor: Machine Learning Models for Skin Sensitization Prediction that Provide Estimates and Indicators of Prediction Reliability
Cited by: 12
Author(s): Anke Wilm, Conrad Stork, Christoph Bauer, Andreas Schepky, Jochen Kühnl, Johannes Kirchmair
Software Mentions: 4
Published: almost 5 years ago

10.1186/s13321-018-0297-4

Probing the chemical–biological relationship space with the Drug Target Explorer
Cited by: 9
Author(s): Robert J. Allaway, Salvatore La Rosa, Justin Guinney
Software Mentions: 3
Published: about 6 years ago

10.1186/s13321-020-00468-x

Structure–activity relationship-based chemical classification of highly imbalanced Tox21 datasets
Cited by: 34
Author(s): Gabriel Idakwo, Sundarapandian Thangapandian, Joseph Luttrell, Yan Li, Nan Wang, Zhaoxian Zhou, Huixiao Hong, Beifang Yang, Chaoyang Zhang, Ping Gong
Software Mentions: 3
Published: almost 4 years ago

10.1186/s13321-018-0260-4

Maximizing gain in high-throughput screening using conformal prediction
Cited by: 16
Author(s): Fredrik Svensson, Avid M. Afzal, Ulf Norinder, Andreas Bender
Software Mentions: 3
Published: over 6 years ago

10.1186/s13321-019-0341-z

Exploring the GDB-13 chemical space using deep generative models
Cited by: 103
Author(s): Josep Arús‐Pous, Thomas Blaschke, Silas Ulander, Jean‐Louis Reymond, Hongming Chen, Ola Engkvist
Software Mentions: 2
Published: over 5 years ago

10.1186/s13321-019-0358-3

Gypsum-DL: an open-source program for preparing small-molecule libraries for structure-based virtual screening
Cited by: 36
Author(s): Patrick J. Ropp, Jacob O. Spiegel, Jennifer L. Walker, Harrison Green, Guillermo Morales, Katherine A. Milliken, John J. Ringe, Jacob D. Durrant
Software Mentions: 2
Published: over 5 years ago

10.1186/s13321-018-0304-9

Evaluating parameters for ligand-based modeling with random forest on sparse data sets
Cited by: 27
Author(s): Alexander Kensert, Jonathan Alvarsson, Ulf Norinder, Ola Spjuth
Software Mentions: 2
Published: almost 6 years ago

10.3390/biom10111518

Fragment Library of Natural Products and Compound Databases for Drug Discovery
Cited by: 19
Author(s): Ana L. Chávez-Hernández, Norberto Sánchez-Cruz, José L. Medina-Franco
Software Mentions: 2
Published: almost 4 years ago

10.3390/biom9020043

NP-Scout: Machine Learning Approach for the Quantification and Visualization of the Natural Product-Likeness of Small Molecules
Cited by: 43
Author(s): Chen Ya, Conrad Stork, Steffen Hirte, Johannes Kirchmair
Software Mentions: 2
Published: over 5 years ago

10.12688/f1000research.21540.2

Functional group and diversity analysis of BIOFACQUIM: A Mexican natural product database
Cited by: 16
Author(s): Norberto Sánchez-Cruz, B. Angélica Pilón-Jiménez, José L. Medina-Franco
Software Mentions: 2
Published: over 4 years ago

10.3389/fphar.2020.00770

Accelerating Therapeutics for Opportunities in Medicine: A Paradigm Shift in Drug Discovery
Cited by: 41
Author(s): Izumi V. Hinkson, Benjamin D. Madej, Eric Stahlberg
Software Mentions: 2
Published: about 4 years ago

10.3389/fphar.2019.01675

Applying Machine Learning to Ultrafast Shape Recognition in Ligand-Based Virtual Screening
Cited by: 14
Author(s): Etienne Bonanno, Jean-Paul Ebejer
Software Mentions: 2
Published: over 4 years ago

10.1186/s13321-019-0407-y

Building attention and edge message passing neural networks for bioactivity and physical–chemical property prediction
Cited by: 101
Author(s): Michael Withnall, Edvard Lindelöf, Ola Engkvist, Hongming Chen
Software Mentions: 2
Published: over 4 years ago

10.1186/s13321-020-00430-x

Inductive transfer learning for molecular activity prediction: Next-Gen QSAR Models with MolPMoFiT
Cited by: 72
Author(s): Xinhao Li, Denis Fourches
Software Mentions: 2
Published: over 4 years ago

10.1186/s13321-020-00456-1

An open source chemical structure curation pipeline using RDKit
Cited by: 132
Author(s): A. Patrícia Bento, Anne Hersey, Eloy Félix, Gregory A. Landrum, Anna Gaulton, Francis Atkinson, Louisa J. Bellis, Marleen De Veij, Andrew R. Leach
Software Mentions: 2
Published: about 4 years ago

10.1186/s13321-021-00541-z

CardioTox net: a robust predictor for hERG channel blockade based on deep learning meta-feature ensembles
Cited by: 11
Author(s): Abdul Karim, Matthew Lee, Thomas Balle, Abdul Sattar
Software Mentions: 2
Published: about 3 years ago

10.1186/s13321-019-0336-9

Dimorphite-DL: an open-source program for enumerating the ionization states of drug-like small molecules
Cited by: 28
Author(s): Patrick J. Ropp, Jesse C. Kaminsky, Sara Yablonski, Jacob D. Durrant
Software Mentions: 1
Published: over 5 years ago

10.1186/s13321-021-00497-0

Molecular optimization by capturing chemist’s intuition using deep neural networks
Cited by: 33
Author(s): Jiazhen He, huifang you, Emil Sandström, Eva Nittinger, Esben Jannik Bjerrum, Christian Tyrchan, Werngard Czechtizky, Ola Engkvist
Software Mentions: 1
Published: over 3 years ago

10.3390/ijms20235938

QSAR Models for Predicting Five Levels of Cellular Accumulation of Lysosomotropic Macrocycles
Cited by: 3
Author(s): Ulf Norinder, Vesna Munić Kos
Software Mentions: 1
Published: almost 5 years ago

10.1186/s13321-021-00555-7

Synergy conformal prediction applied to large-scale bioactivity datasets and in federated learning
Cited by: 0
Author(s): Ulf Norinder, Ola Spjuth, Fredrik Svensson
Software Mentions: 1
Published: almost 3 years ago

10.1186/s13321-019-0397-9

A de novo molecular generation method using latent vector based generative adversarial network
Cited by: 172
Author(s): Oleksii Prykhodko, Stina Johansson, Panagiotis-Christos Kotsias, Josep Arús‐Pous, Esben Jannik Bjerrum, Ola Engkvist, Hongming Chen
Software Mentions: 1
Published: almost 5 years ago

10.3389/fmolb.2020.00093

An Analysis of Proteochemometric and Conformal Prediction Machine Learning Protein-Ligand Binding Affinity Models
Cited by: 10
Author(s): conor parks, Zied Gaieb, Rommie E. Amaro
Software Mentions: 1
Published: about 4 years ago

10.3390/ijms20061375

The Light and Dark Sides of Virtual Screening: What Is There to Know?
Cited by: 144
Author(s): Aleix Gimeno, María José Ojeda‐Montes, Sarah Tomas-Hernández, Adrià Ceretó-Massagué, Raúl Beltrán‐Debón, Miquel Mulero, Gerard Pujadas, Santiago Garcı́a-Vallvé
Software Mentions: 1
Published: over 5 years ago

10.3390/molecules24122233

Accelerating Drug Discovery by Early Protein Drug Target Prediction Based on a Multi-Fingerprint Similarity Search †
Cited by: 33
Author(s): Michele Montaruli, Domenico Alberga, Fulvio Ciriaco, Daniela Trisciuzzi, Anna Rita Tondo, Giuseppe Felice Mangiatordi, Orazio Nicolotti
Software Mentions: 1
Published: over 5 years ago