Search results for "J. Comput. Aided Mol. Des."

Hits ?▲	Authors	Title	Venue	Year	Link
1	Patrick Penner, Anna Vulpetti	QM assisted ML for 19F NMR chemical shift prediction.	J. Comput. Aided Mol. Des.	2024	DBLP DOI BibTeX RDF
1	Md Fulbabu Sk, Sunanda Samanta, Sayan Poddar, Parimal Kar	Deciphering the molecular choreography of Janus kinase 2 inhibition via Gaussian accelerated molecular dynamics simulations: a dynamic odyssey.	J. Comput. Aided Mol. Des.	2024	DBLP DOI BibTeX RDF
1	Aleksei Kabedev, Christel A. S. Bergström, Per Larsson	Molecular dynamics study on micelle-small molecule interactions: developing a strategy for an extensive comparison.	J. Comput. Aided Mol. Des.	2024	DBLP DOI BibTeX RDF
1	Nicolas Scalzitti, Iliya Miralavy, David E. Korenchan, Christian T. Farrar, Assaf A. Gilad, Wolfgang Banzhaf	Computational peptide discovery with a genetic programming approach.	J. Comput. Aided Mol. Des.	2024	DBLP DOI BibTeX RDF
1	Jeremy Jones, Robert D. Clark, Michael S. Lawless, David W. Miller, Marvin Waldman	The AI-driven Drug Design (AIDD) platform: an interactive multi-parameter optimization system integrating molecular evolution with physiologically based pharmacokinetic simulations.	J. Comput. Aided Mol. Des.	2024	DBLP DOI BibTeX RDF
1	Florian Führer, Andrea Gruber, Holger Diedam, Andreas H. Göller, Stephan Menz, Sebastian Schneckener	A deep neural network: mechanistic hybrid model to predict pharmacokinetics in rat.	J. Comput. Aided Mol. Des.	2024	DBLP DOI BibTeX RDF
1	Ajay N. Jain, Alexander C. Brueckner, Christine Jorge, Ann E. Cleves, Purnima Khandelwal, Janet Caceres Cortes, Luciano Mueller	Correction: Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design.	J. Comput. Aided Mol. Des.	2024	DBLP DOI BibTeX RDF
1	Ann E. Cleves, Ajay N. Jain, David A. Demeter, Zachary A. Buchan, Jeremy Wilmot, Erin N. Hancock	From UK-2A to florylpicoxamid: Active learning to identify a mimic of a macrocyclic natural product.	J. Comput. Aided Mol. Des.	2024	DBLP DOI BibTeX RDF
1	Samia A. Elseginy	Identifying and characterising promising small molecule inhibitors of kinesin spindle protein using ligand-based virtual screening, molecular docking, molecular dynamics and MM‑GBSA calculations.	J. Comput. Aided Mol. Des.	2024	DBLP DOI BibTeX RDF
1	Sophia M. N. Hönig, Florian Flachsenberg, Christiane Ehrt, Alexander Neumann, Robert Schmidt 0002, Christian Lemmen, Matthias Rarey	SpaceGrow: efficient shape-based virtual screening of billion-sized combinatorial fragment spaces.	J. Comput. Aided Mol. Des.	2024	DBLP DOI BibTeX RDF
1	Andrew T. McNutt, David Ryan Koes	Open-ComBind: harnessing unlabeled data for improved binding pose prediction.	J. Comput. Aided Mol. Des.	2024	DBLP DOI BibTeX RDF
1	Maria Lazou, Jonathan R. Hutton, Arijit Chakravarty, Diane Joseph-McCarthy	Identification of a druggable site on GRP78 at the GRP78-SARS-CoV-2 interface and virtual screening of compounds to disrupt that interface.	J. Comput. Aided Mol. Des.	2024	DBLP DOI BibTeX RDF
1	Javier Vázquez, Ricardo García, Paula Llinares, F. Javier Luque, Enric Herrero	On the relevance of query definition in the performance of 3D ligand-based virtual screening.	J. Comput. Aided Mol. Des.	2024	DBLP DOI BibTeX RDF
1	Azam Nesabi, Jas Kalayan, Sara Al Rawashdeh, Mohammad A. Ghattas, Richard A. Bryce	Molecular dynamics simulations as a guide for modulating small molecule aggregation.	J. Comput. Aided Mol. Des.	2024	DBLP DOI BibTeX RDF
1	Irem N. Zengin, M. Serdar Koca, Omer Tayfuroglu, Muslum Yildiz, Abdulkadir Kocak	Benchmarking ANI potentials as a rescoring function and screening FDA drugs for SARS-CoV-2 Mpro.	J. Comput. Aided Mol. Des.	2024	DBLP DOI BibTeX RDF
1	Aaron D. Danilack, Callum J. Dickson, Cihan Soylu, Mike Fortunato, Stephane Rodde, Hagen Munkler, Viktor Hornak, José S. Duca	Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor design.	J. Comput. Aided Mol. Des.	2024	DBLP DOI BibTeX RDF
1	José Ramón Mora, Edgar Márquez, Noel Pérez-Pérez, Ernesto Contreras-Torres, Yunierkis Pérez-Castillo, Guillermín Agüero-Chapín, Felix Martinez-Rios, Yovani Marrero-Ponce, Stephen J. Barigye	Rethinking the applicability domain analysis in QSAR models.	J. Comput. Aided Mol. Des.	2024	DBLP DOI BibTeX RDF
1	Adan Gallardo, Bercem Dutagaci	Binding of small molecule inhibitors to RNA polymerase-Spt5 complex impacts RNA and DNA stability.	J. Comput. Aided Mol. Des.	2024	DBLP DOI BibTeX RDF
1	Gavin Ye	De novo drug design as GPT language modeling: large chemistry models with supervised and reinforcement learning.	J. Comput. Aided Mol. Des.	2024	DBLP DOI BibTeX RDF
1	Liliana Halip, Sorin I. Avram, Ramona Curpan, Ana Borota, Alina Bora, Cristian Bologa, Tudor I. Oprea	Correction: Exploring DrugCentral: from molecular structures to clinical effects.	J. Comput. Aided Mol. Des.	2024	DBLP DOI BibTeX RDF
1	Wemenes José Lima Silva, Renato Ferreira de Freitas	Correction to: Assessing the performance of docking, FEP, and MM/GBSA methods on a series of KLK6 inhibitors.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Tanya Liyaqat, Tanvir Ahmad, Chandni Saxena	TeM-DTBA: time-efficient drug target binding affinity prediction using multiple modalities with Lasso feature selection.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Julieta Reyna-Luna, Luis Soriano-Agueda, Christiaan Jardinez Vera, Marco Franco-Pérez	Insights into the coordination chemistry of antineoplastic doxorubicin with 3d-transition metal ions Zn2+, Cu2+, and VO2+: a study using well-calibrated thermodynamic cycles and chemical interaction quantum chemistry models.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	João Carneiro, Rita P. Magalhães, Victor M. de la Oliva Roque, Manuel Simões, Diogo Pratas, Sergio F. Sousa	TargIDe: a machine-learning workflow for target identification of molecules with antibiofilm activity against Pseudomonas aeruginosa.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Haoxi Li, Nikhil M. Urs, Nicole Horenstein	Computational insights into ligand-induced G protein and β-arrestin signaling of the dopamine D1 receptor.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Jacob M. Remington, Kyle T. McKay, Noah B. Beckage, Jonathon B. Ferrell, Severin T. Schneebeli, Jianing Li	GPCRLigNet: rapid screening for GPCR active ligands using machine learning.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Fanglin Liang, Zhengzhong Kang, Xianqiang Sun, Jiao Chen, Xuemin Duan, Hu He, Jianxin Cheng	Inhibition mechanism of MRTX1133 on KRASG12D: a molecular dynamics simulation and Markov state model study.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Christian Meyenburg, Uschi Dolfus, Hans Briem, Matthias Rarey	Galileo: Three-dimensional searching in large combinatorial fragment spaces on the example of pharmacophores.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Christian Jorgensen, Evan P. Troendle, Jakob P. Ulmschneider, Peter C. Searson, Martin B. Ulmschneider	A least-squares-fitting procedure for an efficient preclinical ranking of passive transport across the blood-brain barrier endothelium.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Jiwon Choi, Hyundo Lee, Soyoung Cho, Yorim Choi, Thuy X. Pham, Trang T. X. Huynh, Yun-Sook Lim, Soon B. Hwang	Polygalic acid inhibits african swine fever virus polymerase activity: findings from machine learning and in vitro testing.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Roberto Paciotti, Alessandro Marrone, Cecilia Coletti, Nazzareno Re	Improving the accuracy of the FMO binding affinity prediction of ligand-receptor complexes containing metals.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Gabriel Corrêa Veríssimo, Simone Queiroz Pantaleão, Philipe de Oliveira Fernandes, Jadson Castro Gertrudes, Thales Kronenberger, Káthia Maria Honório, Vinicius Gonçalves Maltarollo	MASSA Algorithm: an automated rational sampling of training and test subsets for QSAR modeling.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Rohith Anand Varikoti, Katherine J. Schultz, Chathuri J. Kombala, Agustin Kruel, Kristoffer R. Brandvold, Mowei Zhou, Neeraj Kumar	Integrated data-driven and experimental approaches to accelerate lead optimization targeting SARS-CoV-2 main protease.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Qianqian Zhang, Jianting Han, Yongchang Zhu, Fansen Yu, Xiaopeng Hu, Henry H. Y. Tong, Huanxiang Liu	Discovery of novel and potent InhA direct inhibitors by ensemble docking-based virtual screening and biological assays.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Nour Jamal Jaradat, Mámon M. Hatmal, Dana Alqudah, Mutasem Omar Taha	Computational workflow for discovering small molecular binders for shallow binding sites by integrating molecular dynamics simulation, pharmacophore modeling, and machine learning: STAT3 as case study.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Manuel A. Llanos, Lucas N. Alberca, María D. Ruiz, María L. Sbaraglini, Cristian Miranda, Agustina Pino-Martinez, Laura Fraccaroli, Carolina Carrillo, Catalina D. Alba Soto, Luciana Gavernet, Alan Talevi	A combined ligand and target-based virtual screening strategy to repurpose drugs as putrescine uptake inhibitors with trypanocidal activity.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Ioannis Stylianakis, Nikolaos Zervos, Jenn-Huei Lii, Dimitrios A. Pantazis, Antonios Kolocouris	Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Sadra Kashef Ol Gheta, Anne Bonin, Thomas Gerlach, Andreas H. Göller	Predicting absolute aqueous solubility by applying a machine learning model for an artificially liquid-state as proxy for the solid-state.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Kohei Umedera, Atsushi Yoshimori, Hengwei Chen, Hiroyuki Kouji, Hiroyuki Nakamura, Jürgen Bajorath	DeepCubist: Molecular Generator for Designing Peptidomimetics based on Complex three-dimensional scaffolds.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Ajay N. Jain, Alexander C. Brueckner, Christine Jorge, Ann E. Cleves, Purnima Khandelwal, Janet Caceres Cortes, Luciano Mueller	Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Nancy D. Pomarici, Franz Waibl, Patrick K. Quoika, Alexander Bujotzek, Guy Georges, Monica L. Fernández-Quintero, Klaus R. Liedl	Structural mechanism of Fab domain dissociation as a measure of interface stability.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Bo Liu, Juntao Ding, Yugang Liu, Jianzhang Wu, Xiaoping Wu, Qian Chen, Wulan Li	Elucidating the potential effects of point mutations on FGFR3 inhibitor resistance via combined molecular dynamics simulation and community network analysis.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Michael Diedenhofen, Frank Eckert, Selman Terzi	COSMO-RS blind prediction of distribution coefficients and aqueous pKa values from the SAMPL8 challenge.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Nour Jamal Jaradat, Mámon M. Hatmal, Dana Alqudah, Mutasem Omar Taha	Correction to: Computational workflow for discovering small molecular binders for shallow binding sites by integrating molecular dynamics simulation, pharmacophore modeling, and machine learning: STAT3 as case study.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Jiaqi Hu, Xianqiang Sun, Zhengzhong Kang, Jianxin Cheng	Computational investigation of functional water molecules in GPCRs bound to G protein or arrestin.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Esben Jannik Bjerrum, Christian Margreitter, Thomas Blaschke, Simona Kolarova, Raquel Lopez-Rios de Castro	Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Ekaterina A. Sosnina, Sergey Sosnin, Maxim V. Fedorov	Improvement of multi-task learning by data enrichment: application for drug discovery.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Konrad Diedrich, Bennet Krause, Ole Berg, Matthias Rarey	PoseEdit: enhanced ligand binding mode communication by interactive 2D diagrams.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Yijing Zhang, Shiyao Chen, Taeyoung Choi, Yuzheng Qi, Qianhui Wang, Guanyi Li, Yaxue Zhao	Molecular dynamics simulations reveal the inhibition mechanism of Cdc42 by RhoGDI1.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Anne Bonin, Floriane Montanari, Sebastian Niederführ, Andreas H. Göller	pH-dependent solubility prediction for optimized drug absorption and compound uptake by plants.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Ioannis Stylianakis, Nikolaos Zervos, Jenn-Huei Lii, Dimitrios A. Pantazis, Antonios Kolocouris	Correction to: Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Anacleto Silva de Souza, Robson Francisco de Souza, Cristiane Rodrigues Guzzo	Cooperative and structural relationships of the trimeric Spike with infectivity and antibody escape of the strains Delta (B.1.617.2) and Omicron (BA.2, BA.5, and BQ.1).	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada	Efficient screening of protein-ligand complexes in lipid bilayers using LoCoMock score.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Tiago O. Pereira 0001, Maryam Abbasi, Rita I. Oliveira, Romina A. Guedes, Jorge A. R. Salvador, Joel P. Arrais	Artificial intelligence for prediction of biological activities and generation of molecular hits using stereochemical information.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Martina Hrast Rambaher, Irena Zdovc, Nina Kocevar Glavac, Stanislav Gobec, Rok Frlan	Mur ligase F as a new target for the flavonoids quercitrin, myricetin, and (-)-epicatechin.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Wemenes José Lima Silva, Renato Ferreira de Freitas	Assessing the performance of docking, FEP, and MM/GBSA methods on a series of KLK6 inhibitors.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	A. S. Vinutha, Rajasekaran Ramalingam	Insight on the mechanism of hexameric Pseudin-4 against bacterial membrane-mimetic environment.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Huaiqin Ma, Qingwen Shi, Xuhua Li, Junli Ren, Yuhan Wang, Zhijian Li, Lulu Ning	Molecular and thermodynamic insights into interfacial interactions between collagen and cellulose investigated by molecular dynamics simulation and umbrella sampling.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Lu Zhang, Haiyan Liu	Exploring binding positions and backbone conformations of peptide ligands of proteins with a backbone-centred statistical energy function.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Aida Shahraki, Jana Selent, Peter Kolb	On the construction of LIECE models for the serotonin receptor 5-HT 2AR.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Gyoung Jin Park, Nam Sook Kang	ADis-QSAR: a machine learning model based on biological activity differences of compounds.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Youjin Xiong, Yiqing Wang, Yisheng Wang, Chenmei Li, Yusong Peng, Junyu Wu, Lingyun Gu, Christopher J. Butch	Improving drug discovery with a hybrid deep generative model using reinforcement learning trained on a Bayesian docking approximation.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Sohaib Habiballah, Janice Chambers, Edward Meek, Brad Reisfeld	The in silico identification of novel broad-spectrum antidotes for poisoning by organophosphate anticholinesterases.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Huafeng Xu	The slow but steady rise of binding free energy calculations in drug discovery.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Kedan He, Djenerly G. Massena	Examining unsupervised ensemble learning using spectroscopy data of organic compounds.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Martin Stroet, Bertrand Caron, Martin S. Engler, Jimi van der Woning, Aude Kauffmann, Marc van Dijk, Mohammed El-Kebir, Koen Visscher, Josef Holownia, Callum Macfarlane, Brian J. Bennion, Svetlana Gelpi-Dominguez, Felice C. Lightstone, Tijs van der Storm, Daan P. Geerke, Alan E. Mark, Gunnar W. Klau	OFraMP: a fragment-based tool to facilitate the parametrization of large molecules.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Marianna Stampolaki, Ioannis Stylianakis, Helen I. Zgurskaya, Antonios Kolocouris	Study of SQ109 analogs binding to mycobacterium MmpL3 transporter using MD simulations and alchemical relative binding free energy calculations.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Chonnikan Hanpaibool, Puey Ounjai, Sirilata Yotphan, Adrian J. Mulholland, James Spencer, Natharin Ngamwongsatit, Thanyada Rungrotmongkol	Enhancement by pyrazolones of colistin efficacy against mcr-1-expressing E. coli: an in silico and in vitro investigation.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Jinhong Ren, Tasneem M. Vaid, Hyun Lee, Isabel Ojeda, Michael E. Johnson	Evaluation of interactions between the hepatitis C virus NS3/4A and sulfonamidobenzamide based molecules using molecular docking, molecular dynamics simulations and binding free energy calculations.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Jaikee Kumar Singh, Jai Singh, Sandeep Kumar Srivastava	Investigating the role of glycans in Omicron sub-lineages XBB.1.5 and XBB.1.16 binding to host receptor using molecular dynamics and binding free energy calculations.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Luca Monari, Katia Galentino, Marco Cecchini	ChemFlow_py: a flexible toolkit for docking and rescoring.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Liliana Halip, Sorin I. Avram, Ramona Curpan, Ana Borota, Alina Bora, Cristian Bologa, Tudor I. Oprea	Exploring DrugCentral: from molecular structures to clinical effects.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Mackenzie Taylor, Junming Ho	MM/GBSA prediction of relative binding affinities of carbonic anhydrase inhibitors: effect of atomic charges and comparison with Autodock4Zn.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Talita Freitas de Freitas, Candida Deves Roth, Bruno Lopes Abbadi, Fernanda Souza Macchi Hopf, Marcia Alberton Perelló, Alexia de Matos Czeczot, Eduardo Vieira de Souza, Ana Flávia Borsoi, Pablo Machado, Cristiano Valim Bizarro, Luiz Augusto Basso, Luís Fernando S. M. Timmers	Identification of potential inhibitors of Mycobacterium tuberculosis shikimate kinase: molecular docking, in silico toxicity and in vitro experiments.	J. Comput. Aided Mol. Des.	2023	DBLP DOI BibTeX RDF
1	Andreas Tosstorff, Markus G. Rudolph, Jason C. Cole, Michael Reutlinger, Christian Kramer, Hervé Schaffhauser, Agnès Nilly, Alexander Flohr, Bernd Kuhn	A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.	J. Comput. Aided Mol. Des.	2022	DBLP DOI BibTeX RDF
1	Faisal Malik, Zhijun Li	Is there a common allosteric binding site for G-protein coupled receptors?	J. Comput. Aided Mol. Des.	2022	DBLP DOI BibTeX RDF
1	Phasit Charoenkwan, Pramote Chumnanpuen, Nalini Schaduangrat, Pietro Lio', Mohammad Ali Moni, Watshara Shoombuatong	Improved prediction and characterization of blood-brain barrier penetrating peptides using estimated propensity scores of dipeptides.	J. Comput. Aided Mol. Des.	2022	DBLP DOI BibTeX RDF
1	Jyoti Verma, Abdul Hasan, Sujatha Sunil, Naidu Subbarao	In silico identification and in vitro antiviral validation of potential inhibitors against Chikungunya virus.	J. Comput. Aided Mol. Des.	2022	DBLP DOI BibTeX RDF
1	Yunhui Ge, Oliver J. Melling, Weiming Dong, Jonathan W. Essex, David L. Mobley	Enhancing sampling of water rehydration upon ligand binding using variants of grand canonical Monte Carlo.	J. Comput. Aided Mol. Des.	2022	DBLP DOI BibTeX RDF
1	Sandeep Kumar, Rajendra Bhadane, Shruti Shandilya, Outi M. H. Salo-Ahen, Suman Kapila	Identification of HPr kinase/phosphorylase inhibitors: novel antimicrobials against resistant Enterococcus faecalis.	J. Comput. Aided Mol. Des.	2022	DBLP DOI BibTeX RDF
1	Wei-Tse Hsu, Dominique A. Ramirez, Tarek Sammakia, Zhongping Tan, Michael R. Shirts	Identifying signatures of proteolytic stability and monomeric propensity in O-glycosylated insulin using molecular simulation.	J. Comput. Aided Mol. Des.	2022	DBLP DOI BibTeX RDF
1	Lubabah A. Mousa, Mámon M. Hatmal, Mutasem O. Taha	Exploiting activity cliffs for building pharmacophore models and comparison with other pharmacophore generation methods: sphingosine kinase 1 as case study.	J. Comput. Aided Mol. Des.	2022	DBLP DOI BibTeX RDF
1	Veerabahu Shanmugasundaram, Jürgen Bajorath, Ralph E. Christoffersen, James D. Petke, W. Jeffrey Howe, Mark A. Johnson, Dimitris K. Agrafiotis, Pil Lee, Leslie A. Kuhn, Jay T. Goodwin, M. Katharine Holloway, Thompson N. Doman, W. Patrick Walters, Suzanne K. Schreyer, José L. Medina-Franco, Karina Martínez-Mayorga, Linda L. Restifo	Epilogue to the Gerald Maggiora Festschrift: a tribute to an exemplary mentor, colleague, collaborator, and innovator.	J. Comput. Aided Mol. Des.	2022	DBLP DOI BibTeX RDF
1	Federica Agosta, Glen E. Kellogg, Pietro Cozzini	From oncoproteins to spike proteins: the evaluation of intramolecular stability using hydropathic force field.	J. Comput. Aided Mol. Des.	2022	DBLP DOI BibTeX RDF
1	Sangrak Lim, Yong Oh Lee, Juyong Yoon, Young Jun Kim	Affinity prediction using deep learning based on SMILES input for D3R grand challenge 4.	J. Comput. Aided Mol. Des.	2022	DBLP DOI BibTeX RDF
1	Kai Zhu, Cui Li, Kingsley Y. Wu, Christopher Mohr, Xun Li, Brian Lanman	Modeling receptor flexibility in the structure-based design of KRASG12C inhibitors.	J. Comput. Aided Mol. Des.	2022	DBLP DOI BibTeX RDF
1	Andrés Martínez Mora, Vigneshwari Subramanian, Filip Miljkovic	Multi-task convolutional neural networks for predicting in vitro clearance endpoints from molecular images.	J. Comput. Aided Mol. Des.	2022	DBLP DOI BibTeX RDF
1	Sergio R. Ribone, S. Alexis Paz, Cameron F. Abrams, Marcos A. Villarreal	Target identification for repurposed drugs active against SARS-CoV-2 via high-throughput inverse docking.	J. Comput. Aided Mol. Des.	2022	DBLP DOI BibTeX RDF
1	Wijitra Meelua, Julianna Oláh, Jitrayut Jitonnom	Role of water coordination at zinc binding site and its catalytic pathway of dizinc creatininase: insights from quantum cluster approach.	J. Comput. Aided Mol. Des.	2022	DBLP DOI BibTeX RDF
1	Xiao Liu, Lei Zheng, Chu Qin, John Z. H. Zhang, Zhaoxi Sun	Comprehensive evaluation of end-point free energy techniques in carboxylated-pillar[6]arene host-guest binding: I. Standard procedure.	J. Comput. Aided Mol. Des.	2022	DBLP DOI BibTeX RDF
1	Yujin Wu, Charles L. Brooks III	Covalent docking in CDOCKER.	J. Comput. Aided Mol. Des.	2022	DBLP DOI BibTeX RDF
1	Harold Grosjean, Mehtap Isik, Anthony Aimon, David L. Mobley, John D. Chodera, Frank von Delft, Philip C. Biggin	SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction.	J. Comput. Aided Mol. Des.	2022	DBLP DOI BibTeX RDF
1	Itsuki Maeda, Akinori Sato, Shunsuke Tamura, Tomoyuki Miyao	Ligand-based approaches to activity prediction for the early stage of structure-activity-relationship progression.	J. Comput. Aided Mol. Des.	2022	DBLP DOI BibTeX RDF
1	Jessie Low Gan, Dhruv Kumar 0006, Cynthia Chen, Bryn C. Taylor, Benjamin R. Jagger, Rommie E. Amaro, Christopher T. Lee	Benchmarking ensemble docking methods in D3R Grand Challenge 4.	J. Comput. Aided Mol. Des.	2022	DBLP DOI BibTeX RDF
1	Lorenzo Di Rienzo, Luca De Flaviis, Giancarlo Ruocco, Viola Folli, Edoardo Milanetti	Binding site identification of G protein-coupled receptors through a 3D Zernike polynomials-based method: application to C. elegans olfactory receptors.	J. Comput. Aided Mol. Des.	2022	DBLP DOI BibTeX RDF
1	Xiao Liu, Lei Zheng, Yalong Cong, Zhihao Gong, Zhixiang Yin, John Z. H. Zhang, Zhirong Liu, Zhaoxi Sun	Comprehensive evaluation of end-point free energy techniques in carboxylated-pillar[6]arene host-guest binding: II. regression and dielectric constant.	J. Comput. Aided Mol. Des.	2022	DBLP DOI BibTeX RDF
1	Benjamin Ries, Salomé Rieder, Clemens Rhiner, Philippe H. Hünenberger, Sereina Riniker	RestraintMaker: a graph-based approach to select distance restraints in free-energy calculations with dual topology.	J. Comput. Aided Mol. Des.	2022	DBLP DOI BibTeX RDF
1	Gerry Maggiora	Is the reductionist paradox an Achilles Heel of drug discovery?	J. Comput. Aided Mol. Des.	2022	DBLP DOI BibTeX RDF
1	Qinfang Sun, Avik Biswas, R. S. K. Vijayan, Pierrick Craveur, Stefano Forli, Arthur J. Olson, Andres Emanuelli Castaner, Karen Kirby, Stefan G. Sarafianos, Nan-Jie Deng, Ronald M. Levy	Structure-based virtual screening workflow to identify antivirals targeting HIV-1 capsid.	J. Comput. Aided Mol. Des.	2022	DBLP DOI BibTeX RDF
1	Michael S. Lajiness	The power of a mentor.	J. Comput. Aided Mol. Des.	2022	DBLP DOI BibTeX RDF

Publications at "J. Comput. Aided Mol. Des."( http://dblp.L3S.de/Venues/J._Comput._Aided_Mol._Des. )