default search action
Google
Google Scholar
Semantic Scholar
Internet Archive Scholar
CiteSeerX
ORCIDSamuel Genheden
Person information
Refine list
refinements active!
zoomed in on ?? of ?? records
view refined list in
export refined list as
2020 – today
- 2024
[j25]Peter B. R. Hartog, Fabian Krüger, Samuel Genheden, Igor V. Tetko:
Using test-time augmentation to investigate explainable AI: inconsistencies between method, model and human intuition. J. Cheminformatics 16(1): 39 (2024)- [j24]Lakshidaa Saigiridharan, Alan Kai Hassen, Helen Lai, Paula Torren-Peraire, Ola Engkvist, Samuel Genheden:
AiZynthFinder 4.0: developments based on learnings from 3 years of industrial application. J. Cheminformatics 16(1): 57 (2024) - [j23]Varvara Voinarovska
, Mikhail Kabeshov, Dmytro Dudenko, Samuel Genheden, Igor V. Tetko:
When Yield Prediction Does Not Yield Prediction: An Overview of the Current Challenges. J. Chem. Inf. Model. 64(1): 42-56 (2024) - [j22]Annie M. Westerlund, Siva Manohar Koki, Supriya Kancharla, Alessandro Tibo, Lakshidaa Saigiridharan, Mikhail Kabeshov, Rocío Mercado, Samuel Genheden:
Do Chemformers Dream of Organic Matter? Evaluating a Transformer Model for Multistep Retrosynthesis. J. Chem. Inf. Model. 64(8): 3021-3033 (2024) - [j21]Olaf Wiest, Christoph Alexander Bauer, Paul Helquist, Per-Ola Norrby, Samuel Genheden:
Finding Relevant Retrosynthetic Disconnections for Stereocontrolled Reactions. J. Chem. Inf. Model. 64(15): 5796-5805 (2024) - [c1]Peter B. R. Hartog, Emma Svensson, Lewis H. Mervin, Samuel Genheden, Ola Engkvist, Igor V. Tetko:
Registries in Machine Learning-Based Drug Discovery: A Shortcut to Code Reuse. AIDD@ICANN 2024: 98-115 - 2023
- [j20]Samuel Genheden, Per-Ola Norrby, Ola Engkvist:
AiZynthTrain: Robust, Reproducible, and Extensible Pipelines for Training Synthesis Prediction Models. J. Chem. Inf. Model. 63(7): 1841-1846 (2023) - [i2]Paula Torren-Peraire, Alan Kai Hassen, Samuel Genheden, Jonas Verhoeven, Djork-Arné Clevert, Mike Preuss, Igor V. Tetko:
Models Matter: The Impact of Single-Step Retrosynthesis on Synthesis Planning. CoRR abs/2308.05522 (2023) - 2022
- [j19]Samuel Genheden, Ola Engkvist, Esben Jannik Bjerrum:
Fast prediction of distances between synthetic routes with deep learning. Mach. Learn. Sci. Technol. 3(1): 15018 (2022) - [i1]Alan Kai Hassen, Paula Torren-Peraire, Samuel Genheden, Jonas Verhoeven, Mike Preuss, Igor V. Tetko:
Mind the Retrosynthesis Gap: Bridging the divide between Single-step and Multi-step Retrosynthesis Prediction. CoRR abs/2212.11809 (2022) - 2021
- [j18]Samuel Genheden, Ola Engkvist, Esben Jannik Bjerrum:
Clustering of Synthetic Routes Using Tree Edit Distance. J. Chem. Inf. Model. 61(8): 3899-3907 (2021) - 2020
- [j17]Samuel Genheden, Amol Thakkar, Veronika Chadimová, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum:
AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning. J. Cheminformatics 12(1): 70 (2020)
2010 – 2019
- 2017
- [j16]Samuel Genheden:
Solvation free energies and partition coefficients with the coarse-grained and hybrid all-atom/coarse-grained MARTINI models. J. Comput. Aided Mol. Des. 31(10): 867-876 (2017) - [j15]Francesco Manzoni, Jon Uranga, Samuel Genheden, Ulf Ryde:
Can System Truncation Speed up Ligand-Binding Calculations with Periodic Free-Energy Simulations? J. Chem. Inf. Model. 57(11): 2865-2873 (2017) - 2016
- [j14]Samuel Genheden, Jonathan W. Essex:
All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5. J. Comput. Aided Mol. Des. 30(11): 969-976 (2016) - 2015
- [j13]Samuel Genheden, Ulf Ryde, Pär Söderhjelm:
Binding affinities by alchemical perturbation using QM/MM with a large QM system and polarizable MM model. J. Comput. Chem. 36(28): 2114-2124 (2015) - 2014
- [j12]Samuel Genheden, Ana I. Cabedo Martinez, Michael P. Criddle, Jonathan W. Essex:
Extensive all-atom Monte Carlo sampling and QM/MM corrections in the SAMPL4 hydration free energy challenge. J. Comput. Aided Mol. Des. 28(3): 187-200 (2014) - [j11]Paulius Mikulskis, Daniela Cioloboc, Milica Andrejic, Sakshi Khare, Joakim Brorsson, Samuel Genheden, Ricardo A. Mata, Pär Söderhjelm, Ulf Ryde:
Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies. J. Comput. Aided Mol. Des. 28(4): 375-400 (2014) - [j10]Paulius Mikulskis, Samuel Genheden, Ulf Ryde:
A Large-Scale Test of Free-Energy Simulation Estimates of Protein-Ligand Binding Affinities. J. Chem. Inf. Model. 54(10): 2794-2806 (2014) - 2012
- [j9]Paulius Mikulskis, Samuel Genheden, Patrik Rydberg, Lars Sandberg, Lars Olsen, Ulf Ryde:
Binding affinities in the SAMPL3 trypsin and host-guest blind tests estimated with the MM/PBSA and LIE methods. J. Comput. Aided Mol. Des. 26(5): 527-541 (2012) - [j8]Paulius Mikulskis, Samuel Genheden, Karin Wichmann, Ulf Ryde:
A semiempirical approach to ligand-binding affinities: Dependence on the Hamiltonian and corrections. J. Comput. Chem. 33(12): 1179-1189 (2012) - [j7]Samuel Genheden, Oliver Kuhn, Paulius Mikulskis, Daniel Hoffmann, Ulf Ryde:
The Normal-Mode Entropy in the MM/GBSA Method: Effect of System Truncation, Buffer Region, and Dielectric Constant. J. Chem. Inf. Model. 52(8): 2079-2088 (2012) - [j6]Samuel Genheden:
Are Homology Models Sufficiently Good for Free-Energy Simulations? J. Chem. Inf. Model. 52(11): 3013-3021 (2012) - 2011
- [j5]Antonella Ciancetta, Samuel Genheden, Ulf Ryde:
A QM/MM study of the binding of RAPTA ligands to cathepsin B. J. Comput. Aided Mol. Des. 25(8): 729-742 (2011) - [j4]Samuel Genheden:
MM/GBSA and LIE estimates of host-guest affinities: dependence on charges and solvation model. J. Comput. Aided Mol. Des. 25(11): 1085-1093 (2011) - [j3]Samuel Genheden, Ulf Ryde:
A comparison of different initialization protocols to obtain statistically independent molecular dynamics simulations. J. Comput. Chem. 32(2): 187-195 (2011) - [j2]Samuel Genheden, Ingemar Nilsson, Ulf Ryde:
Binding Affinities of Factor Xa Inhibitors Estimated by Thermodynamic Integration and MM/GBSA. J. Chem. Inf. Model. 51(4): 947-958 (2011) - 2010
- [j1]Samuel Genheden, Ulf Ryde:
How to obtain statistically converged MM/GBSA results. J. Comput. Chem. 31(4): 837-846 (2010)
Coauthor Index
manage site settings
To protect your privacy, all features that rely on external API calls from your browser are turned off by default. You need to opt-in for them to become active. All settings here will be stored as cookies with your web browser. For more information see our F.A.Q.
Unpaywalled article links
Add open access links from 
to the list of external document links (if available).
Privacy notice: By enabling the option above, your browser will contact the API of unpaywall.org to load hyperlinks to open access articles. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the Unpaywall privacy policy.
Archived links via Wayback Machine
For web page which are no longer available, try to retrieve content from the 
of the Internet Archive (if available).
Privacy notice: By enabling the option above, your browser will contact the API of archive.org to check for archived content of web pages that are no longer available. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the Internet Archive privacy policy.
Reference lists
Add a list of references from 
, 
, and 
to record detail pages.
load references from crossref.org and opencitations.net
Privacy notice: By enabling the option above, your browser will contact the APIs of crossref.org, opencitations.net, and semanticscholar.org to load article reference information. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the Crossref privacy policy and the OpenCitations privacy policy, as well as the AI2 Privacy Policy covering Semantic Scholar.
Citation data
Add a list of citing articles from and to record detail pages.
load citations from opencitations.net
Privacy notice: By enabling the option above, your browser will contact the API of opencitations.net and semanticscholar.org to load citation information. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the OpenCitations privacy policy as well as the AI2 Privacy Policy covering Semantic Scholar.
OpenAlex data
Load additional information about publications from 
.
Privacy notice: By enabling the option above, your browser will contact the API of openalex.org to load additional information. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the information given by OpenAlex.
last updated on 2024-10-04 21:02 CEST by the dblp team
all metadata released as open data under CC0 1.0 license
see also: Terms of Use | Privacy Policy | Imprint
dblp was originally created in 1993 at:
since 2018, dblp has been operated and maintained by:
the dblp computer science bibliography is funded and supported by:
