نتایج جستجو برای: comfa

تعداد نتایج: 358  

Journal: :SAR and QSAR in Environmental Research 2011

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Journal: :International Journal of Molecular Sciences 2007

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Journal: :Journal of chemical information and modeling 2008
Richard D. Cramer Phillip Cruz Gunther Stahl William C. Curtiss Brian Campbell Brian B. Masek Farhad Soltanshahi

Multiple R-groups (monovalent fragments) are implicitly accessible within most of the molecular structures that populate large structural databases. R-group searching would desirably consider pIC50 contribution forecasts as well as ligand similarities or docking scores. However, R-group searching, with or without pIC50 forecasts, is currently not practical. The most prevalent and reliable sourc...

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2005
David R. Lowis

.................................................................................................. 3 INTRODUCTION......................................................................................... 3 QSAR TECHNIQUES .................................................................................. 3 CALCULATION OF MOLECULAR DESCRIPTORS............................ 3 STATISTICAL GENERATION O...

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Journal: :European Journal of Medicinal Chemistry 2017

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Journal: :Journal of the Serbian Chemical Society 2020

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Journal: :Molecules 2015
Shijie Du Zaimin Tian Dongyan Yang Xiuyun Li Hong Li Changqing Jia Chuanliang Che Mian Wang Zhaohai Qin

A series of novel 3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid amides were synthesized and their activities were tested against seven phytopathogenic fungi by an in vitro mycelia growth inhibition assay. Most of them displayed moderate to excellent activities. Among them N-(2-(5-bromo-1H-indazol-1-yl)phenyl)-3-(difluoro-methyl)-1-methyl-1H-pyrazole-4-carboxamide (9m) exhibited high...

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Journal: :Bioorganic & medicinal chemistry letters 2004
Hong-Chong Liu Ping-Chiang Lyu Max K Leong Keng-Chang Tsai Ging-Ho Hsiue

A comparative molecular field analysis (CoMFA) of PU3 derivatives of Hsp90 (Heat shock protein 90) inhibitors has been performed to determine the factors contributing the corresponding activities. The energy minimized conformations were obtained by molecular mechanics using SYBYL package. The developed model, with r(2) value of 0.947, was verified by performing leave-one out (LOO) cross-validat...

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Journal: :E-Journal of Chemistry 2010

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پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه زابل - دانشکده علوم پایه 1393
هادی صالح پودینه, علیرضا سام زاده کرمانی, فرشته شیری,

مطالعه کیوسار سه بعدی بر روی برخی بازدارنده های غیرپپتیدی پروتئین تیروزین فسفاتاز( step) بعنوان داروهای ضد آلزایمر توسط روش های تحلیل مقایسه ای میدان مولکولی (کومفا) و تحلیل مقایسه ای شاخص های شکل مولکولی (کومسیا) برای تعیین فاکتورهایی که در بروز فعالیت در این ترکیبات ضرورت دارد، انجام گرفت. در روش بر خط کردن دیستیل به عنوان روش نهایی برای تراز کردن مولکول ها در نظر گرفته شد. در بررسی قدرت پیشگ...

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function paginate(evt) { url=/search_year_filter/ var term=document.getElementById("search_meta_data").dataset.term pg=parseInt(evt.target.text) var data={ "year":filter_year, "term":term, "pgn":pg } filtered_res=post_and_fetch(data,url) window.scrollTo(0,0); } function update_search_meta(search_meta) { meta_place=document.getElementById("search_meta_data") term=search_meta.term active_pgn=search_meta.pgn num_res=search_meta.num_res num_pages=search_meta.num_pages year=search_meta.year meta_place.dataset.term=term meta_place.dataset.page=active_pgn meta_place.dataset.num_res=num_res meta_place.dataset.num_pages=num_pages meta_place.dataset.year=year document.getElementById("num_result_place").innerHTML=num_res if (year !== "unfilter"){ document.getElementById("year_filter_label").style="display:inline;" document.getElementById("year_filter_place").innerHTML=year }else { document.getElementById("year_filter_label").style="display:none;" document.getElementById("year_filter_place").innerHTML="" } } function update_pagination() { search_meta_place=document.getElementById('search_meta_data') num_pages=search_meta_place.dataset.num_pages; active_pgn=parseInt(search_meta_place.dataset.page); document.getElementById("pgn-ul").innerHTML=""; pgn_html=""; for (i = 1; i <= num_pages; i++){ if (i===active_pgn){ actv="active" }else {actv=""} pgn_li="
  • " +i+ "
    • "; pgn_html+=pgn_li; } document.getElementById("pgn-ul").innerHTML=pgn_html var pgn_links = document.querySelectorAll('.mypgn'); pgn_links.forEach(function(pgn_link) { pgn_link.addEventListener('click', paginate) }) } function post_and_fetch(data,url) { showLoading() xhr = new XMLHttpRequest(); xhr.open('POST', url, true); xhr.setRequestHeader('Content-Type', 'application/json; charset=UTF-8'); xhr.onreadystatechange = function() { if (xhr.readyState === 4 && xhr.status === 200) { var resp = xhr.responseText; resp_json=JSON.parse(resp) resp_place = document.getElementById("search_result_div") resp_place.innerHTML = resp_json['results'] search_meta = resp_json['meta'] update_search_meta(search_meta) update_pagination() hideLoading() } }; xhr.send(JSON.stringify(data)); } function unfilter() { url=/search_year_filter/ var term=document.getElementById("search_meta_data").dataset.term var data={ "year":"unfilter", "term":term, "pgn":1 } filtered_res=post_and_fetch(data,url) } function deactivate_all_bars(){ var yrchart = document.querySelectorAll('.ct-bar'); yrchart.forEach(function(bar) { bar.dataset.active = false bar.style = "stroke:#71a3c5;" }) } year_chart.on("created", function() { var yrchart = document.querySelectorAll('.ct-bar'); yrchart.forEach(function(check) { check.addEventListener('click', checkIndex); }) }); function checkIndex(event) { var yrchart = document.querySelectorAll('.ct-bar'); var year_bar = event.target if (year_bar.dataset.active == "true") { unfilter_res = unfilter() year_bar.dataset.active = false year_bar.style = "stroke:#1d2b3699;" } else { deactivate_all_bars() year_bar.dataset.active = true year_bar.style = "stroke:#e56f6f;" filter_year = chart_data['labels'][Array.from(yrchart).indexOf(year_bar)] url=/search_year_filter/ var term=document.getElementById("search_meta_data").dataset.term var data={ "year":filter_year, "term":term, "pgn":1 } filtered_res=post_and_fetch(data,url) } } function showLoading() { document.getElementById("loading").style.display = "block"; setTimeout(hideLoading, 10000); // 10 seconds } function hideLoading() { document.getElementById("loading").style.display = "none"; } -->