SrasV1, PascalFrancis, Curation, bibRecord, 000590

Progress in computational approach to drug development against SARS

Identifieur interne : 000590 ( PascalFrancis/Curation ); précédent : 000589; suivant : 000591

Progress in computational approach to drug development against SARS

Auteurs : Kuo-Chen Chou [États-Unis, République populaire de Chine] ; Dong-Qing Wei [États-Unis, République populaire de Chine] ; Qi-Shi Du [États-Unis, République populaire de Chine] ; Suzanne Sirois [États-Unis, Canada] ; Wei-Zhu Zhong [États-Unis]

Source :

Current medicinal chemistry [ 0929-8673 ] ; 2006.

RBID : Pascal:07-0150682

Descripteurs français

Pascal (Inist)
- Recherche développement, Médicament, Coronavirus, Peptidases, Site fixation, Octapeptide, Substrat, Mécanisme action, Modèle moléculaire, Prédiction, Composé peptidomimétique, Isoxazole dérivé, Fluor Composé organique, Pyrrolidine dérivé, Composé éthylénique, Carboxamide, Détection, Activité biologique, Antiviral, Peptide, Modélisation, Syndrome respiratoire aigu sévère, Pent-2-énoïque acide dérivé, Heptanamide dérivé, Criblage virtuel.
Wicri :
- topic : Médicament.

English descriptors

KwdEn :
- Antiviral, Binding site, Biological activity, Carboxamide, Coronavirus, Detection, Drug, Ethylenic compound, Fluorine Organic compounds, Isoxazole derivatives, Mechanism of action, Modeling, Molecular model, Octapeptide, Peptidases, Peptides, Peptidomimetic compound, Prediction, Pyrrolidine derivatives, Research and development, Substrate, Virtual screening.

Abstract

Since the outbreak of SARS (severe acute respiratory syndrome) in November 2002 in Southern China's Guangdong Province, considerable progress has been made in the development of drugs for SARS therapy. The present mini review is focused on the area of computer-aided drug discovery, i.e., the advances achieved mainly from the approaches of structural bioinformatics, pharmacophore modeling, molecular docking, peptide-cleavage site prediction, and other computational means. It is highlighted that the compounds C₂₈H₃₄O₄N₇Cl, C₂₁H₃₆O₅N₆ and C₂₁H₃₆O₅N₆ (Wei et al., Amino Acids, 2006, 31: 73-80), as well as KZ7088 (Chou etal. Biochem. Biophys. Res. Commun., 2003, 308: 148-151), a derivative of AG7088, might be the promising candidates for further investigation, and that the octapeptides ATLQAIAS and ATLQAENV, as well as AVLQSGFR, might be converted to effective inhibitors against the SARS enzyme. Meanwhile, how to modify these octapeptides based on the "distorted key" theory to make them become potent inhibitors is explicitly elucidated. Finally, a brief introduction is given for how to use computer-generated graphs to rapidly diagnose SARS coronavirus.

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A14	`04`			`@1 Université du Québec à Montréal (UQAM), Chemistry Department, C.P., 8888 Succursale Centre-Ville @2 Montréal, Québec, H3C 3P8 @3 CAN @Z 4 aut.`
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C03	`08`	`X`	`FRE`	`@0 Mécanisme action @5 08`
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C03	`09`	`X`	`FRE`	`@0 Modèle moléculaire @5 09`
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N21				`@1 099`

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Le document en format XML

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<author><name sortKey="Zhong, Wei Zhu" sort="Zhong, Wei Zhu" uniqKey="Zhong W" first="Wei-Zhu" last="Zhong">Wei-Zhu Zhong</name>
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<series><title level="j" type="main">Current medicinal chemistry</title>
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<idno type="ISSN">0929-8673</idno>
<imprint><date when="2006">2006</date>
</imprint>
</series>
</biblStruct>
</sourceDesc>
<seriesStmt><title level="j" type="main">Current medicinal chemistry</title>
<title level="j" type="abbreviated">Curr. med. chem.</title>
<idno type="ISSN">0929-8673</idno>
</seriesStmt>
</fileDesc>
<profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Antiviral</term>
<term>Binding site</term>
<term>Biological activity</term>
<term>Carboxamide</term>
<term>Coronavirus</term>
<term>Detection</term>
<term>Drug</term>
<term>Ethylenic compound</term>
<term>Fluorine Organic compounds</term>
<term>Isoxazole derivatives</term>
<term>Mechanism of action</term>
<term>Modeling</term>
<term>Molecular model</term>
<term>Octapeptide</term>
<term>Peptidases</term>
<term>Peptides</term>
<term>Peptidomimetic compound</term>
<term>Prediction</term>
<term>Pyrrolidine derivatives</term>
<term>Research and development</term>
<term>Substrate</term>
<term>Virtual screening</term>
</keywords>
<keywords scheme="Pascal" xml:lang="fr"><term>Recherche développement</term>
<term>Médicament</term>
<term>Coronavirus</term>
<term>Peptidases</term>
<term>Site fixation</term>
<term>Octapeptide</term>
<term>Substrat</term>
<term>Mécanisme action</term>
<term>Modèle moléculaire</term>
<term>Prédiction</term>
<term>Composé peptidomimétique</term>
<term>Isoxazole dérivé</term>
<term>Fluor Composé organique</term>
<term>Pyrrolidine dérivé</term>
<term>Composé éthylénique</term>
<term>Carboxamide</term>
<term>Détection</term>
<term>Activité biologique</term>
<term>Antiviral</term>
<term>Peptide</term>
<term>Modélisation</term>
<term>Syndrome respiratoire aigu sévère</term>
<term>Pent-2-énoïque acide dérivé</term>
<term>Heptanamide dérivé</term>
<term>Criblage virtuel</term>
</keywords>
<keywords scheme="Wicri" type="topic" xml:lang="fr"><term>Médicament</term>
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<front><div type="abstract" xml:lang="en">Since the outbreak of SARS (severe acute respiratory syndrome) in November 2002 in Southern China's Guangdong Province, considerable progress has been made in the development of drugs for SARS therapy. The present mini review is focused on the area of computer-aided drug discovery, i.e., the advances achieved mainly from the approaches of structural bioinformatics, pharmacophore modeling, molecular docking, peptide-cleavage site prediction, and other computational means. It is highlighted that the compounds C<sub>28</sub>
H<sub>34</sub>
O<sub>4</sub>
N<sub>7</sub>
Cl, C<sub>21</sub>
H<sub>36</sub>
O<sub>5</sub>
N<sub>6</sub>
 and C<sub>21</sub>
H<sub>36</sub>
O<sub>5</sub>
N<sub>6</sub>
 (Wei et al., Amino Acids, 2006, 31: 73-80), as well as KZ7088 (Chou etal. Biochem. Biophys. Res. Commun., 2003, 308: 148-151), a derivative of AG7088, might be the promising candidates for further investigation, and that the octapeptides ATLQAIAS and ATLQAENV, as well as AVLQSGFR, might be converted to effective inhibitors against the SARS enzyme. Meanwhile, how to modify these octapeptides based on the "distorted key" theory to make them become potent inhibitors is explicitly elucidated. Finally, a brief introduction is given for how to use computer-generated graphs to rapidly diagnose SARS coronavirus.</div>
</front>
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</fA08>
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</fA11>
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<fA11 i1="03" i2="1"><s1>DU (Qi-Shi)</s1>
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<fA11 i1="05" i2="1"><s1>ZHONG (Wei-Zhu)</s1>
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<fA14 i1="01"><s1>Gordon Life Science Institute, 13784 Torrey Del Mar Drive</s1>
<s2>San Diego, CA 92130</s2>
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<sZ>2 aut.</sZ>
<sZ>3 aut.</sZ>
<sZ>4 aut.</sZ>
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</fA14>
<fA14 i1="02"><s1>College of Life Science and Technology, Shanghai Jiaotong University, 800 Donglin Road</s1>
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<s3>CHN</s3>
<sZ>1 aut.</sZ>
<sZ>2 aut.</sZ>
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<fA14 i1="03"><s1>Institute ofBioinformatics and Drug Discoveries, Tianjin Normal University</s1>
<s2>Tianjin 300074</s2>
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</fA14>
<fA14 i1="04"><s1>Université du Québec à Montréal (UQAM), Chemistry Department, C.P., 8888 Succursale Centre-Ville</s1>
<s2>Montréal, Québec, H3C 3P8</s2>
<s3>CAN</s3>
<sZ>4 aut.</sZ>
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<fA20><s1>3263-3270</s1>
</fA20>
<fA21><s1>2006</s1>
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<fC01 i1="01" l="ENG"><s0>Since the outbreak of SARS (severe acute respiratory syndrome) in November 2002 in Southern China's Guangdong Province, considerable progress has been made in the development of drugs for SARS therapy. The present mini review is focused on the area of computer-aided drug discovery, i.e., the advances achieved mainly from the approaches of structural bioinformatics, pharmacophore modeling, molecular docking, peptide-cleavage site prediction, and other computational means. It is highlighted that the compounds C<sub>28</sub>
H<sub>34</sub>
O<sub>4</sub>
N<sub>7</sub>
Cl, C<sub>21</sub>
H<sub>36</sub>
O<sub>5</sub>
N<sub>6</sub>
 and C<sub>21</sub>
H<sub>36</sub>
O<sub>5</sub>
N<sub>6</sub>
 (Wei et al., Amino Acids, 2006, 31: 73-80), as well as KZ7088 (Chou etal. Biochem. Biophys. Res. Commun., 2003, 308: 148-151), a derivative of AG7088, might be the promising candidates for further investigation, and that the octapeptides ATLQAIAS and ATLQAENV, as well as AVLQSGFR, might be converted to effective inhibitors against the SARS enzyme. Meanwhile, how to modify these octapeptides based on the "distorted key" theory to make them become potent inhibitors is explicitly elucidated. Finally, a brief introduction is given for how to use computer-generated graphs to rapidly diagnose SARS coronavirus.</s0>
</fC01>
<fC02 i1="01" i2="X"><s0>002B02S05</s0>
</fC02>
<fC03 i1="01" i2="X" l="FRE"><s0>Recherche développement</s0>
<s5>01</s5>
</fC03>
<fC03 i1="01" i2="X" l="ENG"><s0>Research and development</s0>
<s5>01</s5>
</fC03>
<fC03 i1="01" i2="X" l="SPA"><s0>Investigación desarrollo</s0>
<s5>01</s5>
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<fC03 i1="02" i2="X" l="FRE"><s0>Médicament</s0>
<s5>02</s5>
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<fC03 i1="02" i2="X" l="ENG"><s0>Drug</s0>
<s5>02</s5>
</fC03>
<fC03 i1="02" i2="X" l="SPA"><s0>Medicamento</s0>
<s5>02</s5>
</fC03>
<fC03 i1="03" i2="X" l="FRE"><s0>Coronavirus</s0>
<s2>NW</s2>
<s5>03</s5>
</fC03>
<fC03 i1="03" i2="X" l="ENG"><s0>Coronavirus</s0>
<s2>NW</s2>
<s5>03</s5>
</fC03>
<fC03 i1="03" i2="X" l="SPA"><s0>Coronavirus</s0>
<s2>NW</s2>
<s5>03</s5>
</fC03>
<fC03 i1="04" i2="X" l="FRE"><s0>Peptidases</s0>
<s2>FE</s2>
<s5>04</s5>
</fC03>
<fC03 i1="04" i2="X" l="ENG"><s0>Peptidases</s0>
<s2>FE</s2>
<s5>04</s5>
</fC03>
<fC03 i1="04" i2="X" l="SPA"><s0>Peptidases</s0>
<s2>FE</s2>
<s5>04</s5>
</fC03>
<fC03 i1="05" i2="X" l="FRE"><s0>Site fixation</s0>
<s5>05</s5>
</fC03>
<fC03 i1="05" i2="X" l="ENG"><s0>Binding site</s0>
<s5>05</s5>
</fC03>
<fC03 i1="05" i2="X" l="SPA"><s0>Sitio fijación</s0>
<s5>05</s5>
</fC03>
<fC03 i1="06" i2="X" l="FRE"><s0>Octapeptide</s0>
<s5>06</s5>
</fC03>
<fC03 i1="06" i2="X" l="ENG"><s0>Octapeptide</s0>
<s5>06</s5>
</fC03>
<fC03 i1="06" i2="X" l="SPA"><s0>Octapéptido</s0>
<s5>06</s5>
</fC03>
<fC03 i1="07" i2="X" l="FRE"><s0>Substrat</s0>
<s5>07</s5>
</fC03>
<fC03 i1="07" i2="X" l="ENG"><s0>Substrate</s0>
<s5>07</s5>
</fC03>
<fC03 i1="07" i2="X" l="SPA"><s0>Substrato</s0>
<s5>07</s5>
</fC03>
<fC03 i1="08" i2="X" l="FRE"><s0>Mécanisme action</s0>
<s5>08</s5>
</fC03>
<fC03 i1="08" i2="X" l="ENG"><s0>Mechanism of action</s0>
<s5>08</s5>
</fC03>
<fC03 i1="08" i2="X" l="SPA"><s0>Mecanismo acción</s0>
<s5>08</s5>
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<s5>09</s5>
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<s5>09</s5>
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<s5>09</s5>
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<fC03 i1="10" i2="X" l="FRE"><s0>Prédiction</s0>
<s5>10</s5>
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<fC03 i1="10" i2="X" l="ENG"><s0>Prediction</s0>
<s5>10</s5>
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<fC03 i1="10" i2="X" l="SPA"><s0>Predicción</s0>
<s5>10</s5>
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<fC03 i1="11" i2="X" l="FRE"><s0>Composé peptidomimétique</s0>
<s5>11</s5>
</fC03>
<fC03 i1="11" i2="X" l="ENG"><s0>Peptidomimetic compound</s0>
<s5>11</s5>
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<s5>11</s5>
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<fC03 i1="12" i2="X" l="FRE"><s0>Isoxazole dérivé</s0>
<s2>FR</s2>
<s5>12</s5>
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<fC03 i1="12" i2="X" l="ENG"><s0>Isoxazole derivatives</s0>
<s2>FR</s2>
<s5>12</s5>
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<fC03 i1="13" i2="X" l="FRE"><s0>Fluor Composé organique</s0>
<s2>NC</s2>
<s2>FX</s2>
<s2>NA</s2>
<s5>13</s5>
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<fC03 i1="13" i2="X" l="ENG"><s0>Fluorine Organic compounds</s0>
<s2>NC</s2>
<s2>FX</s2>
<s2>NA</s2>
<s5>13</s5>
</fC03>
<fC03 i1="13" i2="X" l="SPA"><s0>Fluor Compuesto orgánico</s0>
<s2>NC</s2>
<s2>FX</s2>
<s2>NA</s2>
<s5>13</s5>
</fC03>
<fC03 i1="14" i2="X" l="FRE"><s0>Pyrrolidine dérivé</s0>
<s2>FR</s2>
<s5>14</s5>
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<fC03 i1="14" i2="X" l="ENG"><s0>Pyrrolidine derivatives</s0>
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<fC03 i1="15" i2="X" l="FRE"><s0>Composé éthylénique</s0>
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<s5>16</s5>
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<s5>16</s5>
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<s5>18</s5>
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<s5>19</s5>
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<s5>19</s5>
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<s5>32</s5>
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<s5>32</s5>
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<s5>32</s5>
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<s5>33</s5>
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<s5>33</s5>
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<s5>33</s5>
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<s5>76</s5>
</fC03>
<fC03 i1="23" i2="X" l="FRE"><s0>Pent-2-énoïque acide dérivé</s0>
<s2>NK</s2>
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<s5>77</s5>
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<fC03 i1="24" i2="X" l="FRE"><s0>Heptanamide dérivé</s0>
<s2>NK</s2>
<s4>INC</s4>
<s5>78</s5>
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<fC03 i1="25" i2="X" l="FRE"><s0>Criblage virtuel</s0>
<s4>CD</s4>
<s5>96</s5>
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<fC03 i1="25" i2="X" l="ENG"><s0>Virtual screening</s0>
<s4>CD</s4>
<s5>96</s5>
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<fC03 i1="25" i2="X" l="SPA"><s0>Cribado virtual</s0>
<s4>CD</s4>
<s5>96</s5>
</fC03>
<fC07 i1="01" i2="X" l="FRE"><s0>Coronaviridae</s0>
<s2>NW</s2>
</fC07>
<fC07 i1="01" i2="X" l="ENG"><s0>Coronaviridae</s0>
<s2>NW</s2>
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<fC07 i1="01" i2="X" l="SPA"><s0>Coronaviridae</s0>
<s2>NW</s2>
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<fC07 i1="02" i2="X" l="FRE"><s0>Nidovirales</s0>
<s2>NW</s2>
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<fC07 i1="02" i2="X" l="ENG"><s0>Nidovirales</s0>
<s2>NW</s2>
</fC07>
<fC07 i1="02" i2="X" l="SPA"><s0>Nidovirales</s0>
<s2>NW</s2>
</fC07>
<fC07 i1="03" i2="X" l="FRE"><s0>Virus</s0>
<s2>NW</s2>
</fC07>
<fC07 i1="03" i2="X" l="ENG"><s0>Virus</s0>
<s2>NW</s2>
</fC07>
<fC07 i1="03" i2="X" l="SPA"><s0>Virus</s0>
<s2>NW</s2>
</fC07>
<fC07 i1="04" i2="X" l="FRE"><s0>Hydrolases</s0>
<s2>FE</s2>
</fC07>
<fC07 i1="04" i2="X" l="ENG"><s0>Hydrolases</s0>
<s2>FE</s2>
</fC07>
<fC07 i1="04" i2="X" l="SPA"><s0>Hydrolases</s0>
<s2>FE</s2>
</fC07>
<fC07 i1="05" i2="X" l="FRE"><s0>Enzyme</s0>
<s2>FE</s2>
</fC07>
<fC07 i1="05" i2="X" l="ENG"><s0>Enzyme</s0>
<s2>FE</s2>
</fC07>
<fC07 i1="05" i2="X" l="SPA"><s0>Enzima</s0>
<s2>FE</s2>
</fC07>
<fC07 i1="06" i2="X" l="FRE"><s0>Appareil respiratoire pathologie</s0>
<s5>53</s5>
</fC07>
<fC07 i1="06" i2="X" l="ENG"><s0>Respiratory disease</s0>
<s5>53</s5>
</fC07>
<fC07 i1="06" i2="X" l="SPA"><s0>Aparato respiratorio patología</s0>
<s5>53</s5>
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<fC07 i1="07" i2="X" l="FRE"><s0>Poumon pathologie</s0>
<s5>54</s5>
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<fC07 i1="07" i2="X" l="ENG"><s0>Lung disease</s0>
<s5>54</s5>
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<s5>54</s5>
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<fC07 i1="08" i2="X" l="FRE"><s0>Virose</s0>
<s5>55</s5>
</fC07>
<fC07 i1="08" i2="X" l="ENG"><s0>Viral disease</s0>
<s5>55</s5>
</fC07>
<fC07 i1="08" i2="X" l="SPA"><s0>Virosis</s0>
<s5>55</s5>
</fC07>
<fC07 i1="09" i2="X" l="FRE"><s0>Infection</s0>
</fC07>
<fC07 i1="09" i2="X" l="ENG"><s0>Infection</s0>
</fC07>
<fC07 i1="09" i2="X" l="SPA"><s0>Infección</s0>
</fC07>
<fN21><s1>099</s1>
</fN21>
</pA>
</standard>
</inist>
</record>

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Progress in computational approach to drug development against SARS

Progress in computational approach to drug development against SARS

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