Sereina Riniker
Orcid: 0000-0003-1893-4031
According to our database1,
Sereina Riniker
authored at least 43 papers
between 2011 and 2024.
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Bibliography
2024
Combining IC<sub>50</sub> or <i>K</i><sub><i>i</i></sub> Values from Different Sources Is a Source of Significant Noise.
J. Chem. Inf. Model., March, 2024
2023
J. Cheminformatics, December, 2023
SIMPD: an algorithm for generating simulated time splits for validating machine learning approaches.
J. Cheminformatics, December, 2023
Accelerating Alchemical Free Energy Prediction Using a Multistate Method: Application to Multiple Kinases.
J. Chem. Inf. Model., November, 2023
J. Chem. Inf. Model., October, 2023
Correction to "Machine Learning of Partial Charges Derived From High-Quality Quantum-Mechanical Calculations".
J. Chem. Inf. Model., April, 2023
Accounting for Solvation Correlation Effects on the Thermodynamics of Water Networks in Protein Cavities.
J. Chem. Inf. Model., March, 2023
Anisotropic Message Passing: Graph Neural Networks with Directional and Long-Range Interactions.
Proceedings of the Eleventh International Conference on Learning Representations, 2023
2022
Incorporating NOE-Derived Distances in Conformer Generation of Cyclic Peptides with Distance Geometry.
J. Chem. Inf. Model., 2022
Replica-Exchange Enveloping Distribution Sampling Using Generalized AMBER Force-Field Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molecules.
J. Chem. Inf. Model., 2022
RestraintMaker: a graph-based approach to select distance restraints in free-energy calculations with dual topology.
J. Comput. Aided Mol. Des., 2022
Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure.
J. Comput. Aided Mol. Des., 2022
2021
J. Chem. Inf. Model., 2021
GHOST: Adjusting the Decision Threshold to Handle Imbalanced Data in Machine Learning.
J. Chem. Inf. Model., 2021
2020
Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences.
J. Chem. Inf. Model., 2020
An Alternative to Conventional λ-Intermediate States in Alchemical Free Energy Calculations: λ-Enveloping Distribution Sampling.
J. Chem. Inf. Model., 2020
Combining Molecular Dynamics and Machine Learning to Predict Self-Solvation Free Energies and Limiting Activity Coefficients.
J. Chem. Inf. Model., 2020
Combining Machine Learning and Molecular Dynamics to Predict P-Glycoprotein Substrates.
J. Chem. Inf. Model., 2020
J. Chem. Inf. Model., 2020
Use of molecular dynamics fingerprints (MDFPs) in SAMPL6 octanol-water log P blind challenge.
J. Comput. Aided Mol. Des., 2020
2019
Rationalization of the Membrane Permeability Differences in a Series of Analogue Cyclic Decapeptides.
J. Chem. Inf. Model., 2019
Determination of Absolute Stereochemistry of Flexible Molecules Using a Vibrational Circular Dichroism Spectra Alignment Algorithm.
J. Chem. Inf. Model., 2019
2018
Fixed-Charge Atomistic Force Fields for Molecular Dynamics Simulations in the Condensed Phase: An Overview.
J. Chem. Inf. Model., 2018
Machine Learning of Partial Charges Derived from High-Quality Quantum-Mechanical Calculations.
J. Chem. Inf. Model., 2018
Density artefacts at interfaces caused by multiple time-step effects in molecular dynamics simulations.
F1000Research, 2018
2017
Correction to Kinetic Models of Cyclosporin A in Polar and Apolar Environments Reveal Multiple Congruent Conformational States.
J. Chem. Inf. Model., September, 2017
Molecular Dynamics Fingerprints (MDFP): Machine Learning from MD Data To Predict Free-Energy Differences.
J. Chem. Inf. Model., 2017
2016
Kinetic Models of Cyclosporin A in Polar and Apolar Environments Reveal Multiple Congruent Conformational States.
J. Chem. Inf. Model., 2016
2015
Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation.
J. Chem. Inf. Model., 2015
2014
Using Information from Historical High-Throughput Screens to Predict Active Compounds.
J. Chem. Inf. Model., 2014
J. Comput. Chem., 2014
2013
Heterogeneous Classifier Fusion for Ligand-Based Virtual Screening: Or, How Decision Making by Committee Can Be a Good Thing.
J. Chem. Inf. Model., 2013
Similarity maps - a visualization strategy for molecular fingerprints and machine-learning methods.
J. Cheminformatics, 2013
J. Cheminformatics, 2013
2012
J. Comput. Chem., 2012
Reoptimized interaction parameters for the peptide-backbone model compound <i>N</i>-methylacetamide in the GROMOS force field: Influence on the folding properties of two beta-peptides in methanol.
J. Comput. Chem., 2012
Assessment of enveloping distribution sampling to calculate relative free enthalpies of binding for eight netropsin-DNA duplex complexes in aqueous solution.
J. Comput. Chem., 2012
J. Comput. Aided Mol. Des., 2012
2011
Free energy calculations offer insights into the influence of receptor flexibility on ligand-receptor binding affinities.
J. Comput. Aided Mol. Des., 2011