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PubPharm (33)
1
The design of compounds with desirable properties - The anti-HIV case study
enthalten in:
Journal of computational chemistry
| 2023
von
Novak, J.
|
Pathak, P.
|
Grishina, M.
| +1
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2
The design of compounds with desirable properties – The anti‐ HIV case study
enthalten in:
Journal of Computational Chemistry
| 2023
von
Novak, J.
|
Pathak, P.
|
Grishina, M.
| +1
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3
Exploring potential inhibitors against Kyasanur forest disease by utilizing molecular dynamics simulations and ensemble docking
enthalten in:
Journal of biomolecular structure & dynamics
| 2022
von
Kandagalla, S.
|
Novak, J.
|
Shekarappa, S.
| +3
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4
Complementarity principle in terms of electron density for the study of EGFR complexes
enthalten in:
Future medicinal chemistry
| 2021
von
Kandagalla, S.
|
Rimac, H.
|
Potemkin, V.
| +1
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5
Can natural products stop the SARS-CoV-2 virus? A docking and molecular dynamics study of a natural product database
enthalten in:
Future medicinal chemistry
| 2021
von
Novak, J.
|
Rimac, H.
|
Kandagalla, S.
| +2
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6
The Influence of Hydrogen Atoms on the Performance of Radial Distribution Function-Based Descriptors in the Chemoinformatic Studies of HIV-1 Protease Complexes with Inhibitors
enthalten in:
Current drug discovery technologies
| 2021
von
Novak, J.
|
Grishina, M.
|
Potemkin, V.
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7
The Influence of Hydrogen Atoms on the Performance of Radial Distribution Function-Based Descriptors in the Chemoinformatic Studies of HIV-1 Protease Complexes with Inhibitors
enthalten in:
Current drug discovery technologies
| 2021
von
Novak, J.
|
Grishina, M.
|
Potemkin, V.
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8
Complementarity principle in terms of electron density for the study of EGFR complexes
enthalten in:
Future medicinal chemistry
| 2021
von
Kandagalla, S.
|
Rimac, H.
|
Potemkin, V.
| +1
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9
Can natural products stop the SARS-CoV-2 virus? A docking and molecular dynamics study of a natural product database
enthalten in:
Future medicinal chemistry
| 2021
von
Novak, J.
|
Rimac, H.
|
Kandagalla, S.
| +2
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10
Computational insights into the binding mode of curcumin analogues against EP300 HAT domain as potent acetyltransferase inhibitors
enthalten in:
Journal of molecular graphics & modelling
| 2020
von
Kandagalla, S.
|
Shekarappa, S.
|
Rimac, H.
| +3
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Zeitschriftentitel
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Future medicinal chemistry
9
Journal of computer aided molecular design
6
Current drug discovery technologies
3
Journal of computer-aided molecular design
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1
Journal of Computational Chemistry
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Thema
15
Journal Article
12
Research Support, Non-U.S. Gov't
6
Ligands
5
QSAR
4
Chemical descriptors
4
MERA
4
Machine learning
4
Nonparametric descriptors
4
Scoring function
3
3CLpro
3
3D and 4D QSAR
3
Antipharmacophore
3
Covalent bond order
3
Desirability function
3
EC 3.4.23.-
3
Electron density
3
Enantioconformers
3
Free-orbital approach
3
HIV Protease
3
HIV Protease Inhibitors
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Erscheinungszeitraum
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2020-
12
2010-2019
6
2000-2009
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