Related references
Note: Only part of the references are listed.Automating Genetic Algorithm Mutations for Molecules Using a Masked Language Model
Andrew E. Blanchard et al.
IEEE TRANSACTIONS ON EVOLUTIONARY COMPUTATION (2022)
MolGPT: Molecular Generation Using a Transformer-Decoder Model
Viraj Bagal et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2022)
Language models for the prediction of SARS-CoV-2 inhibitors
Andrew E. Blanchard et al.
INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS (2022)
Generative Chemical Transformer: Neural Machine Learning of Molecular Geometric Structures from Chemical Language via Attention
Hyunseung Kim et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2021)
Using GANs with adaptive training data to search for new molecules
Andrew E. Blanchard et al.
JOURNAL OF CHEMINFORMATICS (2021)
Enabling rapid COVID-19 small molecule drug design through scalable deep learning of generative models
Sam Ade Jacobs et al.
INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS (2021)
Dynamic Profiling of β-Coronavirus 3CL Mpro Protease Ligand-Binding Sites
Eunice Cho et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2021)
A merged molecular representation learning for molecular properties prediction with a web-based service
Hyunseob Kim et al.
SCIENTIFIC REPORTS (2021)
How Distinct Structural Flexibility within SARS-CoV-2 Spike Protein Reveals Potential Therapeutic Targets
Serena H. Chen et al.
2021 IEEE INTERNATIONAL CONFERENCE ON BIG DATA (BIG DATA) (2021)
An interactive web-based dashboard to track COVID-19 in real time
Ensheng Dong et al.
LANCET INFECTIOUS DISEASES (2020)
De novo generation of hit-like molecules from gene expression signatures using artificial intelligence
Oscar Mendez-Lucio et al.
NATURE COMMUNICATIONS (2020)
AMPL: A Data-Driven Modeling Pipeline for Drug Discovery
Amanda J. Minnich et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2020)
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19
A. Acharya et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2020)
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
Daniil Polykovskiy et al.
FRONTIERS IN PHARMACOLOGY (2020)
Drug Analogs from Fragment-Based Long Short-Term Memory Generative Neural Networks
Mahendra Awale et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)
GuacaMol: Benchmarking Models for de Novo Molecular Design
Nathan Brown et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)
Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery
Xin Yang et al.
CHEMICAL REVIEWS (2019)
QBMG: quasi-biogenic molecule generator with deep recurrent neural network
Shuangjia Zheng et al.
JOURNAL OF CHEMINFORMATICS (2019)
A retrosynthetic analysis algorithm implementation
Ian A. Watson et al.
JOURNAL OF CHEMINFORMATICS (2019)
Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks
Marwin H. S. Segler et al.
ACS CENTRAL SCIENCE (2018)
The rise of deep learning in drug discovery
Hongming Chen et al.
DRUG DISCOVERY TODAY (2018)
Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules
Rafael Gomez-Bombarelli et al.
ACS CENTRAL SCIENCE (2018)
Deep clustering of protein folding simulations
Debsindhu Bhowmik et al.
BMC BIOINFORMATICS (2018)
Computational Modeling of β-Secretase 1 (BACE-1) Inhibitors Using Ligand Based Approaches
Govindan Subramanian et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2016)
Quantum chemistry structures and properties of 134 kilo molecules
Raghunathan Ramakrishnan et al.
SCIENTIFIC DATA (2014)
Stochastic Voyages into Uncharted Chemical Space Produce a Representative Library of All Possible Drug-Like Compounds
Aaron M. Virshup et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)
A Bayesian Approach to in Silico Blood-Brain Barrier Penetration Modeling
Ines Filipa Martins et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
Quantifying the chemical beauty of drugs
G. Richard Bickerton et al.
NATURE CHEMISTRY (2012)
De Novo Drug Design Using Multiobjective Evolutionary Graphs
Christos A. Nicolaou et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2009)
Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions
Peter Ertl et al.
JOURNAL OF CHEMINFORMATICS (2009)
The molecule evoluator.: An interactive evolutionary algorithm for the design of drug-like molecules
EW Lameijer et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2006)
Mining a chemical database for fragment co-occurrence:: Discovery of chemical cliches
EW Lameijer et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2006)
A graph-based genetic algorithm and its application to the multiobjective evolution of median molecules
N Brown et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2004)
De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks
G Schneider et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2000)