Works matching DE "COMPUTER-assisted molecular design"
Results: 347
The Deconstruction of Supramolecular Structures Based on Modular Precise Macromolecules.
- Published in:
- Macromolecular Chemistry & Physics, 2018, v. 219, n. 3, p. 1, doi. 10.1002/macp.201700390
- By:
- Publication type:
- Article
Fine Control of Side Chains in Random π-Conjugated Terpolymers for Organic Photovoltaics.
- Published in:
- Macromolecular Chemistry & Physics, 2016, v. 217, n. 13, p. 1513, doi. 10.1002/macp.201600072
- By:
- Publication type:
- Article
Benzothiadiazole-Containing Conjugated Polyelectrolytes for Biological Sensing and Imaging.
- Published in:
- Macromolecular Chemistry & Physics, 2015, v. 216, n. 2, p. 131, doi. 10.1002/macp.201400408
- By:
- Publication type:
- Article
Molecular Design and Preparation of a Thermosensitive Poly(lysine ester-diacetoxy tartaric acid) with Good Biocompatibility.
- Published in:
- Macromolecular Chemistry & Physics, 2014, v. 215, n. 19, p. 1870, doi. 10.1002/macp.201400243
- By:
- Publication type:
- Article
Rational Molecular Design of Diketopyrrolopyrrole‐Based n‐Type and Ambipolar Polymer Semiconductors.
- Published in:
- Chemistry - A European Journal, 2024, v. 30, n. 47, p. 1, doi. 10.1002/chem.202401812
- By:
- Publication type:
- Article
A Two‐dimensional Metal‐Organic Framework as Promising Cathode for Advanced Lithium Storage.
- Published in:
- Chemistry - A European Journal, 2024, v. 30, n. 13, p. 1, doi. 10.1002/chem.202303683
- By:
- Publication type:
- Article
Quest for a Rational Molecular Design of Alkyl‐Distyrylbenzene Liquid by Substitution Pattern Modulation.
- Published in:
- Chemistry - A European Journal, 2023, v. 29, n. 21, p. 1, doi. 10.1002/chem.202203775
- By:
- Publication type:
- Article
Synthesis of 1‐Aminoisoquinolines and Their Application in a Host‐Guest Doped Strategy To Construct Ultralong Room‐Temperature Phosphorescence Materials for Bioimaging.
- Published in:
- Chemistry - A European Journal, 2023, v. 29, n. 5, p. 1, doi. 10.1002/chem.202202909
- By:
- Publication type:
- Article
Deciphering the Role of Side‐Chain Engineering and Solvent Vapor Annealing for Binary All‐Small‐Molecule Organic Solar Cells.
- Published in:
- Advanced Functional Materials, 2023, v. 33, n. 1, p. 1, doi. 10.1002/adfm.202210549
- By:
- Publication type:
- Article
Rational Molecular Design Enables Efficient Blue TADF−OLEDs with Flexible Graphene Substrate.
- Published in:
- Advanced Functional Materials, 2022, v. 32, n. 47, p. 1, doi. 10.1002/adfm.202207324
- By:
- Publication type:
- Article
Highly Efficient Deep‐Blue Organic Light‐Emitting Diodes Based on Rational Molecular Design and Device Engineering.
- Published in:
- Advanced Functional Materials, 2022, v. 32, n. 32, p. 1, doi. 10.1002/adfm.202204352
- By:
- Publication type:
- Article
Fluorinated Bifunctional Solid Polymer Electrolyte Synthesized under Visible Light for Stable Lithium Deposition and Dendrite‐Free All‐Solid‐State Batteries.
- Published in:
- Advanced Functional Materials, 2021, v. 31, n. 27, p. 1, doi. 10.1002/adfm.202101736
- By:
- Publication type:
- Article
Zwitterionic AIEgens: Rational Molecular Design for NIR‐II Fluorescence Imaging‐Guided Synergistic Phototherapy.
- Published in:
- Advanced Functional Materials, 2021, v. 31, n. 3, p. 1, doi. 10.1002/adfm.202007026
- By:
- Publication type:
- Article
Rational Molecular Design of Benzoquinone‐Derived Cathode Materials for High‐Performance Lithium‐Ion Batteries.
- Published in:
- Advanced Functional Materials, 2020, v. 30, n. 15, p. 1, doi. 10.1002/adfm.201909597
- By:
- Publication type:
- Article
Molecular design and pre-oxidation mechanism of acrylonitrile copolymer used as carbon fiber precursor.
- Published in:
- Journal of Polymer Research, 2013, v. 20, n. 12, p. 1, doi. 10.1007/s10965-013-0318-y
- By:
- Publication type:
- Article
Computational design and experimental confirmation of a disulfide-stapled YAP helix<sup>α1</sup>-trap derived from TEAD4 helical hairpin to selectively capture YAP α1-helix with potent antitumor activity.
- Published in:
- Journal of Computer-Aided Molecular Design, 2024, v. 38, n. 1, p. 1, doi. 10.1007/s10822-024-00572-2
- By:
- Publication type:
- Article
Mur ligase F as a new target for the flavonoids quercitrin, myricetin, and (–)-epicatechin.
- Published in:
- Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 12, p. 721, doi. 10.1007/s10822-023-00535-z
- By:
- Publication type:
- Article
Identifying signatures of proteolytic stability and monomeric propensity in O-glycosylated insulin using molecular simulation.
- Published in:
- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 4, p. 313, doi. 10.1007/s10822-022-00453-6
- By:
- Publication type:
- Article
Stacking Gaussian processes to improve pKa predictions in the SAMPL7 challenge.
- Published in:
- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 9, p. 953, doi. 10.1007/s10822-021-00411-8
- By:
- Publication type:
- Article
Drug Design Data Resource, Grand Challenge 4, second of two issues.
- Published in:
- 2020
- By:
- Publication type:
- Editorial
Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4.
- Published in:
- Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 12, p. 1011, doi. 10.1007/s10822-019-00240-w
- By:
- Publication type:
- Article
Advanced Editorial to announce a JCAMD Special Issue on Artificial Intelligence and Machine Learning.
- Published in:
- 2019
- By:
- Publication type:
- Editorial
CDOCKER and $$\lambda$$ -dynamics for prospective prediction in D3R Grand Challenge 2.
- Published in:
- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 1, p. 89, doi. 10.1007/s10822-017-0050-5
- By:
- Publication type:
- Article
Combining self- and cross-docking as benchmark tools: the performance of DockBench in the D3R Grand Challenge 2.
- Published in:
- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 1, p. 251, doi. 10.1007/s10822-017-0051-4
- By:
- Publication type:
- Article
Computational design of bio-inspired carnosine-based HOBr antioxidants.
- Published in:
- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 10, p. 905, doi. 10.1007/s10822-017-0060-3
- By:
- Publication type:
- Article
The influence of hydrogen bonding on partition coefficients.
- Published in:
- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 2, p. 163, doi. 10.1007/s10822-016-0002-5
- By:
- Publication type:
- Article
Erratum to: A combined treatment of hydration and dynamical effects for the modeling of host-guest binding thermodynamics: the SAMPL5 blinded challenge.
- Published in:
- 2017
- By:
- Publication type:
- Erratum
mRAISE: an alternative algorithmic approach to ligand-based virtual screening.
- Published in:
- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 8, p. 583, doi. 10.1007/s10822-016-9940-1
- By:
- Publication type:
- Article
ROCS-derived features for virtual screening.
- Published in:
- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 8, p. 609, doi. 10.1007/s10822-016-9959-3
- By:
- Publication type:
- Article
Assessment of the tautomeric population of benzimidazole derivatives in solution: a simple and versatile theoretical-experimental approach.
- Published in:
- Journal of Computer-Aided Molecular Design, 2015, v. 29, n. 2, p. 143, doi. 10.1007/s10822-014-9810-7
- By:
- Publication type:
- Article
Exploring conformational search protocols for ligand-based virtual screening and 3-D QSAR modeling.
- Published in:
- Journal of Computer-Aided Molecular Design, 2015, v. 29, n. 2, p. 165, doi. 10.1007/s10822-014-9813-4
- By:
- Publication type:
- Article
Design and characterization of chemical space networks for different compound data sets.
- Published in:
- Journal of Computer-Aided Molecular Design, 2015, v. 29, n. 2, p. 113, doi. 10.1007/s10822-014-9821-4
- By:
- Publication type:
- Article
Automated molecule editing in molecular design.
- Published in:
- Journal of Computer-Aided Molecular Design, 2013, v. 27, n. 8, p. 655, doi. 10.1007/s10822-013-9676-0
- By:
- Publication type:
- Article
Descriptors you can count on? Normalized and filtered pharmacophore descriptors for virtual screening.
- Published in:
- Journal of Computer-Aided Molecular Design, 2004, v. 18, n. 7-9, p. 523, doi. 10.1007/s10822-004-4065-3
- By:
- Publication type:
- Article
Supramolecular chemistry: Molecular wires get connected.
- Published in:
- Nature, 2011, v. 480, n. 7377, p. 326, doi. 10.1038/480326a
- By:
- Publication type:
- Article
Organic and Hybrid Thermoelectrics.
- Published in:
- Advanced Electronic Materials, 2019, v. 5, n. 11, p. N.PAG, doi. 10.1002/aelm.201900650
- By:
- Publication type:
- Article
Computational Development of Inhibitors of Plasmid-Borne Bacterial Dihydrofolate Reductase.
- Published in:
- Antibiotics (2079-6382), 2022, v. 11, n. 6, p. 779, doi. 10.3390/antibiotics11060779
- By:
- Publication type:
- Article
Study on synthesis and thermodynamic properties of 1-(1-pyridinium-1-yl) pentane-(1-methylpiperidinium) bi [bis (trifluoromethanesulfonyl) imide].
- Published in:
- Journal of Zhengzhou University of Light Industry, Natural Science Edition, 2014, v. 29, n. 5, p. 12, doi. 10.3969/j.issn.2095-476X.2014.05.003
- By:
- Publication type:
- Article
Host-Guest Engineering of Layered Double Hydroxides towards Efficient Oxygen Evolution Reaction: Recent Advances and Perspectives.
- Published in:
- Catalysts (2073-4344), 2018, v. 8, n. 5, p. 214, doi. 10.3390/catal8050214
- By:
- Publication type:
- Article
Synergistic Optimization of Buried Interface by Multifunctional Organic–Inorganic Complexes for Highly Efficient Planar Perovskite Solar Cells.
- Published in:
- Nano-Micro Letters, 2023, v. 15, n. 1, p. 1, doi. 10.1007/s40820-023-01130-5
- By:
- Publication type:
- Article
Hamiltonian diversity: effectively measuring molecular diversity by shortest Hamiltonian circuits.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00883-4
- By:
- Publication type:
- Article
Estimating the synthetic accessibility of molecules with building block and reaction-aware SAScore.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00879-0
- By:
- Publication type:
- Article
Special Issue of "Organic Solids".
- Published in:
- Chinese Journal of Chemistry, 2013, v. 31, n. 11, p. 1359, doi. 10.1002/cjoc.201390027
- By:
- Publication type:
- Article
Special Issue of "Medicinal Chemistry".
- Published in:
- Chinese Journal of Chemistry, 2013, v. 31, n. 9, p. 1115, doi. 10.1002/cjoc.201390022
- By:
- Publication type:
- Article
Synthesis, self-assembly and photophysical properties of AIEE-active triphenylamine-based discotic liquid crystals.
- Published in:
- Journal of the Iranian Chemical Society, 2022, v. 19, n. 11, p. 4411, doi. 10.1007/s13738-022-02611-x
- By:
- Publication type:
- Article
Reducing aquatic hazards of industrial chemicals: Probabilistic assessment of sustainable molecular design guidelines.
- Published in:
- Environmental Toxicology & Chemistry, 2014, v. 33, n. 8, p. 1894, doi. 10.1002/etc.2614
- By:
- Publication type:
- Article
A Deep Learning-Based Quantitative Structure–Activity Relationship System Construct Prediction Model of Agonist and Antagonist with High Performance.
- Published in:
- International Journal of Molecular Sciences, 2022, v. 23, n. 4, p. 2141, doi. 10.3390/ijms23042141
- By:
- Publication type:
- Article
A Fragmenting Protocol with Explicit Hydration for Calculation of Binding Enthalpies of Target-Ligand Complexes at a Quantum Mechanical Level.
- Published in:
- International Journal of Molecular Sciences, 2019, v. 20, n. 18, p. 4384, doi. 10.3390/ijms20184384
- By:
- Publication type:
- Article
Polyethylene Glycol–Based Polymer-Drug Conjugates: Novel Design and Synthesis Strategies for Enhanced Therapeutic Efficacy and Targeted Drug Delivery.
- Published in:
- Applied Biochemistry & Biotechnology, 2024, v. 196, n. 10, p. 7325, doi. 10.1007/s12010-024-04895-6
- By:
- Publication type:
- Article
One-Pot Synthesis of Functionalized Noble Metal Nanoparticles Using a Rationally Designed Phosphopeptide.
- Published in:
- Particle & Particle Systems Characterization, 2014, v. 31, n. 9, p. 971, doi. 10.1002/ppsc.201300381
- By:
- Publication type:
- Article