Search Results - "Vinkers, Maarten H"

SYNOPSIS:  SYNthesize and OPtimize System in Silico by Vinkers, H. Maarten, de Jonge, Marc R, Daeyaert, Frederik F. D, Heeres, Jan, Koymans, Lucien M. H, van Lenthe, Joop H, Lewi, Paul J, Timmerman, Henk, Van Aken, Koen, Janssen, Paul A. J

“…We present a de novo design program called SYNOPSIS, that includes a synthesis route for each generated molecule. SYNOPSIS designs novel molecules by starting…”
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Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective against Wild-Type and Drug-Resistant HIV-1 Variants by Das, Kalyan, Clark, Arthur D, Lewi, Paul J, Heeres, Jan, de Jonge, Marc R, Koymans, Lucien M. H, Vinkers, H. Maarten, Daeyaert, Frederik, Ludovici, Donald W, Kukla, Michael J, De Corte, Bart, Kavash, Robert W, Ho, Chih Y, Ye, Hong, Lichtenstein, Mark. A, Andries, Koen, Pauwels, Rudi, de Béthune, Marie-Pierre, Boyer, Paul L, Clark, Patrick, Hughes, Stephen H, Janssen, Paul A. J, Arnold, Eddy

“…Anti-AIDS drug candidate and non-nucleoside reverse transcriptase inhibitor (NNRTI) TMC125-R165335 (etravirine) caused an initial drop in viral load similar to…”
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Synthesis of Novel Diarylpyrimidine Analogues and Their Antiviral Activity against Human Immunodeficiency Virus Type 1 by Guillemont, Jerome, Pasquier, Elisabeth, Palandjian, Patrice, Vernier, Daniel, Gaurrand, Sandrine, Lewi, Paul J, Heeres, Jan, de Jonge, Marc R, Koymans, Lucien M. H, Daeyaert, Frits F. D, Vinkers, Maarten H, Arnold, Eddy, Das, Kalyan, Pauwels, Rudi, Andries, Koen, de Béthune, Marie-Pierre, Bettens, Eva, Hertogs, Kurt, Wigerinck, Piet, Timmerman, Philip, Janssen, Paul A. J

“…This paper reports the synthesis and the antiviral properties of new diarylpyrimidine (DAPY) compounds as nonnucleoside reverse transcriptase inhibitors…”
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A pharmacophore docking algorithm and its application to the cross-docking of 18 HIV-NNRTI's in their binding pockets by Daeyaert, Frits, de Jonge, Marc, Heeres, Jan, Koymans, Luc, Lewi, Paul, Vinkers, Maarten H., Janssen, Paul A.J.

“…The docking of small molecules into the binding site of a target protein is an important but difficult step in structure‐based drug design. The performance of…”
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Structure Based Activity Prediction of HIV-1 Reverse Transcriptase Inhibitors by de Jonge, Marc R, Koymans, Lucien M. H, Vinkers, H. Maarten, Daeyaert, Frits F. D, Heeres, Jan, Lewi, Paul J, Janssen, Paul A. J

“…We have developed a fast and robust computational method for prediction of antiviral activity in automated de novo design of HIV-1 reverse transcriptase…”
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Ab initio calculations on iron-porphyrin model systems for intermediates in the oxidative cycle of cytochrome P450s by de Groot, M J, Havenith, R W, Vinkers, H M, Zwaans, R, Vermeulen, N P, van Lenthe, J H

“…Geometry optimizations for several spin states of the iron(III)-S-methyl- porphyrin complex, the iron (III)-oxo-S-methyl-porphyrin complex and the respective…”
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