Works matching DE "COMPUTER-assisted drug design"
Results: 445
MASSA Algorithm: an automated rational sampling of training and test subsets for QSAR modeling.
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- Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 12, p. 735, doi. 10.1007/s10822-023-00536-y
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- Article
Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory.
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- Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 12, p. 607, doi. 10.1007/s10822-023-00513-5
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- Article
On the force field optimisation of β-lactam cores using the force field Toolkit.
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- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 7, p. 537, doi. 10.1007/s10822-022-00464-3
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- Article
SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction.
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- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 4, p. 291, doi. 10.1007/s10822-022-00452-7
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- Article
SAMPL7 blind challenge: quantum–mechanical prediction of partition coefficients and acid dissociation constants for small drug-like molecules.
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- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 7, p. 841, doi. 10.1007/s10822-021-00402-9
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- Article
Improving virtual screening results with MM/GBSA and MM/PBSA rescoring.
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- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 6, p. 731, doi. 10.1007/s10822-021-00389-3
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- Article
Enhancing water sampling of buried binding sites using nonequilibrium candidate Monte Carlo.
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- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 2, p. 167, doi. 10.1007/s10822-020-00344-8
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- Article
Addressing free fatty acid receptor 1 (FFAR1) activation using supervised molecular dynamics.
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- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 11, p. 1181, doi. 10.1007/s10822-020-00338-6
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- Article
A blind SAMPL6 challenge: insight into the octanol-water partition coefficients of drug-like molecules via a DFT approach.
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- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 4, p. 463, doi. 10.1007/s10822-020-00284-3
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- Article
The role of human in the loop: lessons from D3R challenge 4.
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- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 2, p. 121, doi. 10.1007/s10822-020-00291-4
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- Article
D3R Grand Challenge 3: blind prediction of protein-ligand poses and affinity rankings.
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- Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 1, p. 1, doi. 10.1007/s10822-018-0180-4
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- Article
Calculate protein-ligand binding affinities with the extended linear interaction energy method: application on the Cathepsin S set in the D3R Grand Challenge 3.
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- Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 1, p. 105, doi. 10.1007/s10822-018-0162-6
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- Article
Mathematical deep learning for pose and binding affinity prediction and ranking in D3R Grand Challenges.
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- Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 1, p. 71, doi. 10.1007/s10822-018-0146-6
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- Publication type:
- Article
Hybrid receptor structure/ligand-based docking and activity prediction in ICM: development and evaluation in D3R Grand Challenge 3.
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- Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 1, p. 35, doi. 10.1007/s10822-018-0139-5
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- Article
Conformational ensemble comparison for small molecules in drug discovery.
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- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 8, p. 841, doi. 10.1007/s10822-018-0132-z
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- Publication type:
- Article
Binding pose and affinity prediction in the 2016 D3R Grand Challenge 2 using the Wilma-SIE method.
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- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 1, p. 143, doi. 10.1007/s10822-017-0071-0
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- Article
Workflows and performances in the ranking prediction of 2016 D3R Grand Challenge 2: lessons learned from a collaborative effort.
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- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 1, p. 129, doi. 10.1007/s10822-017-0072-z
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- Article
Prediction of binding poses to FXR using multi-targeted docking combined with molecular dynamics and enhanced sampling.
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- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 1, p. 59, doi. 10.1007/s10822-017-0074-x
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- Article
Using physics-based pose predictions and free energy perturbation calculations to predict binding poses and relative binding affinities for FXR ligands in the D3R Grand Challenge 2.
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- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 1, p. 21, doi. 10.1007/s10822-017-0075-9
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- Article
Lessons learned in induced fit docking and metadynamics in the Drug Design Data Resource Grand Challenge 2.
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- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 1, p. 45, doi. 10.1007/s10822-017-0081-y
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- Article
Lessons learned from participating in D3R 2016 Grand Challenge 2: compounds targeting the farnesoid X receptor.
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- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 1, p. 103, doi. 10.1007/s10822-017-0082-x
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- Article
Impact of domain knowledge on blinded predictions of binding energies by alchemical free energy calculations.
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- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 1, p. 199, doi. 10.1007/s10822-017-0083-9
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- Article
Modern drug design: the implication of using artificial neuronal networks and multiple molecular dynamic simulations.
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- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 1, p. 299, doi. 10.1007/s10822-017-0085-7
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- Article
Bioactive focus in conformational ensembles: a pluralistic approach.
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- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 12, p. 1073, doi. 10.1007/s10822-017-0089-3
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- Article
Urgency and austerity as drivers of success.
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- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 3, p. 329, doi. 10.1007/s10822-017-0018-5
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- Article
CADD medicine: design is the potion that can cure my disease.
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- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 3, p. 249, doi. 10.1007/s10822-016-0004-3
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- Article
Computer-aided drug design at Boehringer Ingelheim.
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- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 3, p. 275, doi. 10.1007/s10822-016-9975-3
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- Article
Tools, techniques, organisation and culture of the CADD group at Sygnature Discovery.
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- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 3, p. 305, doi. 10.1007/s10822-016-9989-x
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- Article
Empowering pharmacoinformatics by linked life science data.
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- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 3, p. 319, doi. 10.1007/s10822-016-9990-4
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- Article
Computer-aided drug discovery research at a global contract research organization.
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- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 3, p. 309, doi. 10.1007/s10822-016-9991-3
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- Article
Computational chemistry at Janssen.
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- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 3, p. 267, doi. 10.1007/s10822-016-9998-9
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A CADD-alog of strategies in pharma.
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- 2017
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- Publication type:
- Editorial
Exploring the stability of ligand binding modes to proteins by molecular dynamics simulations.
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- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 2, p. 201, doi. 10.1007/s10822-016-0005-2
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- Article
Models of protein-ligand crystal structures: trust, but verify.
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- Journal of Computer-Aided Molecular Design, 2015, v. 29, n. 9, p. 817, doi. 10.1007/s10822-015-9833-8
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- Article
Blind prediction of SAMPL4 cucurbit[7]uril binding affinities with the mining minima method.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 4, p. 463, doi. 10.1007/s10822-014-9726-2
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- Article
Design, in silico Evaluation, and Determination of Antitumor Activity of Potential Inhibitors Against Protein Kinases: Application to BCR-ABL Tyrosine Kinase.
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- Biochemistry (00062979), 2024, v. 89, n. 6, p. 1094, doi. 10.1134/S0006297924060099
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- Article
Convolutional-Neural-Network Assisted Segmentation and SVM Classification of Brain Tumor in Clinical MRI Slices.
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- Information Technology & Control, 2021, v. 50, n. 2, p. 342, doi. 10.5755/j01.itc.50.2.28087
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- Article
Data-driven score tuning for ChooseLD: A structure-based drug design algorithm with empirical scoring and evaluation of ligand-protein docking predictability.
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- Biophysics & Physicobiology, 2024, v. 21, n. 3, p. 1, doi. 10.2142/biophysico.bppb-v21.0021
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- Article
In silico exploration of Lycoris alkaloids as potential inhibitors of SARS-CoV-2 main protease (Mpro).
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- European Journal of Biological Research, 2022, v. 12, n. 3, p. 238, doi. 10.5281/zenodo.7041808
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- Article
Computational drug discovery and design: by M. Gore and U. B. Jagtap, New York, Humana Press, Springer Science + Business Media, LLC, part of Springer Nature, 2024, 356 pp., Hardcover € 159.99, e-Book € 128.39, Print, ISBN 978-1-0716-3440-0 | Online ISBN 978-1-0716-3441-7 | DOI: 978-1-0716-3441-7
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- Crystallography Reviews, 2023, v. 29, n. 4, p. 247, doi. 10.1080/0889311X.2023.2281998
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- Publication type:
- Article
Computer-Aided Drug Design and Synthesis of Rhenium Clotrimazole Antimicrobial Agents.
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- Antibiotics (2079-6382), 2023, v. 12, n. 3, p. 619, doi. 10.3390/antibiotics12030619
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- Article
Artificial Intelligence and Antibiotic Discovery.
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- Antibiotics (2079-6382), 2021, v. 10, n. 11, p. 1376, doi. 10.3390/antibiotics10111376
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- Publication type:
- Article
AmberMDrun: A Scripting Tool for Running Amber MD in an Easy Way.
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- Biomolecules (2218-273X), 2023, v. 13, n. 4, p. 635, doi. 10.3390/biom13040635
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- Article
Molecular Property Prediction by Combining LSTM and GAT.
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- Biomolecules (2218-273X), 2023, v. 13, n. 3, p. 503, doi. 10.3390/biom13030503
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- Article
Computational Approaches to the Rational Design of Tubulin-Targeting Agents.
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- Biomolecules (2218-273X), 2023, v. 13, n. 2, p. 285, doi. 10.3390/biom13020285
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- Article
Progress and Impact of Latin American Natural Product Databases.
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- Biomolecules (2218-273X), 2022, v. 12, n. 9, p. 1202, doi. 10.3390/biom12091202
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- Article
SARS-CoV-2 induces "cytokine storm" hyperinflammatory responses in RA patients through pyroptosis.
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- Frontiers in Immunology, 2022, v. 13, p. 1, doi. 10.3389/fimmu.2022.1058884
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- Article
Unraveling the Art and Science of Drug Design: A Journey into Therapeutic Innovation.
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- International Journal of Pharmaceutical, Chemical & Biological Sciences, 2024, v. 14, n. 1, p. 1
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- Article
Streptococcus agalactiae cadD alleviates metal stress and promotes intracellular survival in macrophages and ascending infection during pregnancy.
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- Nature Communications, 2022, v. 13, n. 1, p. 1, doi. 10.1038/s41467-022-32916-7
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- Article
Dual Targeting of DNA Damage Response Proteins Implicated in Cancer Radioresistance.
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- Genes, 2023, v. 14, n. 12, p. 2227, doi. 10.3390/genes14122227
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- Article