3d-qsar Search Results


lb pharmacophore-based 3d-qsar models  (Molecular Dynamics Inc)
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Molecular Dynamics Inc lb pharmacophore-based 3d-qsar models
Lb Pharmacophore Based 3d Qsar Models, supplied by Molecular Dynamics Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
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3d-qsar pharmacophore hypogen algorithm  (Hypogen Inc)
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autodock/3-d qsar  (AUTODOCK GmbH)
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AUTODOCK GmbH autodock/3-d qsar
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3d-qsar and molecular docking computations  (Tripos Inc)
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2d-qsar  (Biomol GmbH)
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Biomol GmbH 2d-qsar
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3d-qsar model  (Molecular Biosciences Inc)
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Molecular Biosciences Inc 3d-qsar model
3d Qsar Model, supplied by Molecular Biosciences Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
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2d/3d-qsar or classification models  (Muegge GmbH)
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Muegge GmbH 2d/3d-qsar or classification models
2d/3d Qsar Or Classification Models, supplied by Muegge GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
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3d-qsar pharmacophore model  (Chemdiv Inc)
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Chemdiv Inc 3d-qsar pharmacophore model
3d Qsar Pharmacophore Model, supplied by Chemdiv Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
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3d-qsar method  (Verlag GmbH)
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Verlag GmbH 3d-qsar method
3d Qsar Method, supplied by Verlag GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
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3d-qsar models  (Informa UK Limited)
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Informa UK Limited 3d-qsar models
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3dqsar models  (Tool Specialty Company)
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Tool Specialty Company 3dqsar models
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3d-qsar models  (Schrodinger LLC)
90
Schrodinger LLC 3d-qsar models
<t>3D-QSAR</t> model contour maps obtained with the five force fields and represented around the most active inhibitor in the dataset (compound 103 , HSCH 2 CO–Trp–Tyr–NH 2 ). ( A ) Steric—the favorable and unfavorable components are in green (G1 and G2) and in yellow (Y1), respectively. ( B ) Electrostatic—the favorable and unfavorable components are in blue (B1 and B2) and in red (R1 and R2), respectively. ( C ) Hydrogen bond (HB)–donor—the favorable and unfavorable components are in white (W1 and W2) and in cyan (C1), respectively, and ( D ) HB–acceptor—the favorable components are in maroon (M1, M2, and M3). ( E ) Hydrophobic—the favorable components are in pink (P1, P2, and P3).
3d Qsar Models, supplied by Schrodinger LLC, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
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Image Search Results


3D-QSAR model contour maps obtained with the five force fields and represented around the most active inhibitor in the dataset (compound 103 , HSCH 2 CO–Trp–Tyr–NH 2 ). ( A ) Steric—the favorable and unfavorable components are in green (G1 and G2) and in yellow (Y1), respectively. ( B ) Electrostatic—the favorable and unfavorable components are in blue (B1 and B2) and in red (R1 and R2), respectively. ( C ) Hydrogen bond (HB)–donor—the favorable and unfavorable components are in white (W1 and W2) and in cyan (C1), respectively, and ( D ) HB–acceptor—the favorable components are in maroon (M1, M2, and M3). ( E ) Hydrophobic—the favorable components are in pink (P1, P2, and P3).

Journal: International Journal of Molecular Sciences

Article Title: Structural Requirements of N -alpha-Mercaptoacetyl Dipeptide (NAMdP) Inhibitors of Pseudomonas Aeruginosa Virulence Factor LasB: 3D-QSAR, Molecular Docking, and Interaction Fingerprint Studies

doi: 10.3390/ijms20246133

Figure Lengend Snippet: 3D-QSAR model contour maps obtained with the five force fields and represented around the most active inhibitor in the dataset (compound 103 , HSCH 2 CO–Trp–Tyr–NH 2 ). ( A ) Steric—the favorable and unfavorable components are in green (G1 and G2) and in yellow (Y1), respectively. ( B ) Electrostatic—the favorable and unfavorable components are in blue (B1 and B2) and in red (R1 and R2), respectively. ( C ) Hydrogen bond (HB)–donor—the favorable and unfavorable components are in white (W1 and W2) and in cyan (C1), respectively, and ( D ) HB–acceptor—the favorable components are in maroon (M1, M2, and M3). ( E ) Hydrophobic—the favorable components are in pink (P1, P2, and P3).

Article Snippet: Moreover, the field-based 3D-QSAR models were trained in Phase (Phase, Schrodinger LLC, New York, NY, USA, 2016) by the random splitting implemented in this tool, getting a relation training/test sets of approximately 80/20 (95 and 23 compounds in training and test sets, respectively).

Techniques: