bluuebunny/crossref_metadata_2025_split huggingface dataset:
ChemInform Abstract: Synthesis of Novel Indolo[2,3‐c]quinolinones via Ugi‐4CR/Palladium‐Catalyzed Arylation.
Authors: Rasouli Mohammad Ali , Mahdavi Mohammad , Firoozpour Loghman , Shafiee Abbas , Foroumadi Alireza 
Published: October 2014

AbstractA convenient two‐step procedure for the synthesis of the title species via four component Ugi reaction and intramolecular arylation of the resulting Ugi adducts is presented.
ChemInform Abstract: Fe3O4—CNTs Nanocomposites: A Novel and Excellent Catalyst in the Synthesis of Diarylpyrimidinones Using Grindstone Chemistry.
Authors: Safari Javad , Gandomi‐Ravandi Soheila 
Published: October 2014

AbstractA green, tribochemical protocol for the synthesis of 4,6‐diarylpyrimidin‐2‐ones from aldehydes, acetophenone, and urea in a Bignelli‐type fashion under grinding conditions in the presence of Fe3O4/carbon nanotubes is established.
ChemInform Abstract: Solvatochromic Fluorescent 2‐Substituted 3‐Ethynyl Quinoxalines: Four‐Component Synthesis, Photophysical Properties, and Electronic Structure.
Authors: Gers Charlotte F. , Nordmann Jan , Kumru Ceyda , Frank Walter , Mueller Thomas J. J. 
Published: October 2014

AbstractAn improved and widely applicable method to prepare title quinoxalines is developed.
ChemInform Abstract: Redox‐Neutral α‐Oxygenation of Amines: Reaction Development and Elucidation of the Mechanism.
Authors: Richers Matthew T. , Breugst Martin , Platonova Alena Yu. , Ullrich Anja , Dieckmann Arne , Houk K. N. , Seidel Daniel 
Published: October 2014

AbstractA direct condensation of salicylaldehydes and related ortho‐hydroxyarylketones with cyclic secondary amines offers an interesting regioselective synthesis of a variety of polycyclic N,O‐acetals.
ChemInform Abstract: Consecutive Reactions Between Methyl 3‐Dehydroshikimiate, Amines and 1,2‐Dichloroalkanes under Microwave Conditions: A Practical, One‐Pot Construction of N‐Substituted Dihydrobenzoxazines.
Authors: Zhang Ensheng , Xu Tianlong , Wang Dejian , Huang Tongkun , Yuan Mu , Li Jun , Zou Yong 
Published: October 2014

AbstractMicrowave promoted reaction of 3‐dehydroshikimate (I) with primary amines or the hydrazone (IV) and 1,2‐dichloroethane as bisnucleophile permits the efficient synthesis of 1,4‐benzoxazines.
ChemInform Abstract: A Facile One‐Pot Synthesis of Model Diethyl 6,6′‐Dioxotetrahydro‐5,5′‐bi(1,2,4‐triazine)‐5,5′‐dicarboxylates.
Authors: El‐Abadelah Mustafa M. , Mohammed Hanan H. , Abadleh Mohammed M. , Sabri Salim S. , Awwadi Firas F. 
Published: October 2014

AbstractDiastereomeric, oxidative homo‐coupling of ethyl 6‐oxo‐1,2,4‐triazine‐5‐carboxylate is achieved in the absence of metals and radical trapper.
ChemInform Abstract: Gold‐Catalyzed 1,2‐Oxoarylations of Nitriles with Pyridine‐Derived Oxides.
Authors: Karad Somnath Narayan , Liu Rai‐Shung 
Published: October 2014

AbstractThe oxyarylation of ortho‐alkynyl substituted phenylacetonitriles with pyridine‐derived N‐oxides using a gold carbene complex as catalyst is developed.
ChemInform Abstract: Synthesis of Nitrogen‐Containing Benzoannulated Eight‐ and Nine‐Membered Heterocycles from Methyl 4‐Amino‐3‐iodobenzoate.
Authors: Hassam Mohammad , More Shivaji V. , Li Wen‐Shan 
Published: October 2014

AbstractThe title compounds (III) and (VI) are obtained using ring closing metathesis as the key step.
ChemInform Abstract: Borylation of Unactivated Aryl Chlorides under Mild Conditions by Using Diisopropylaminoborane as a Borylating Reagent.
Authors: Guerrand Helene D. S. , Marciasini Ludovic D. , Jousseaume Melissa , Vaultier Michel , Pucheault Mathieu 
Published: October 2014

AbstractPalladium‐catalyzed coupling between aryl chlorides and diisopropylaminoborane leads to the formation of a C—B bond under mild conditions and in the presence of pinacol, the corresponding pinacol boronate esters are obtained in high yields.
ChemInform Abstract: Continuous‐Flow Synthesis of Trimethylsilylphenyl Perfluorosulfonate Benzyne Precursors.
Authors: Michel Boris , Greaney Michael F. 
Published: October 2014

AbstractContinuous‐flow procedures are described for the synthesis of trimethylsilylphenols (II) as well as their direct continuous flow conversion to triflates (IV) and nonaflates (VI).
ChemInform Abstract: Mild Stereoselective Formation of Tri‐ and Tetrasubstituted Olefins by Regioselective Ring Opening of 1,1‐Disubstituted Vinyl Oxiranes with Dialkyl Dithiophosphates.
Authors: Guo Boying , Vitaku Edon , Njardarson Jon T. 
Published: October 2014

AbstractIn case of 1,1‐disubstituted substrates (I) the nucleophile adds exclusively at the terminal carbon to give predominantely Z‐products (III).
ChemInform Abstract: Convenient Synthesis of Triphenylphosphanylidene Spiro[cyclopentane‐1,3′‐indolines] and Spiro[cyclopent[2]ene‐1,3′‐indolines] via Three‐Component Reactions.
Authors: Han Ying , Sheng Yin‐Jian , Yan Chao‐Guo 
Published: October 2014

AbstractA one‐pot three‐component reaction of isatylidene malononitriles or ethylisatylidene cyanoacetate with dimethyl acetylene dicarboxylate and triphenylphosphine is developed to yield spirocyclic adducts (IV).
ChemInform Abstract: Iridium‐Catalyzed Enantioselective C—H Alkylation of Ferrocenes with Alkenes Using Chiral Diene Ligands.
Authors: Shibata Takanori , Shizuno Tsubasa 
Published: October 2014

AbstractA catalytic enantioselective CH‐alkylation of heteroaryl substituted ferrocenes with activated alkenes in the presence of an Ir‐complex and a bicyclic chiral diene as ligand is developed.
ChemInform Abstract: The First One‐Pot Synthesis of L‐7‐Iodotryptophan (IIIe) from 7‐Iodoindole and Serine, and an Improved Synthesis of Other L‐7‐Halotryptophans.
Authors: Smith Duncan R. M. , Willemse Tom , Gkotsi Danai S. , Schepens Wim , Maes Bert U. W. , Ballet Steven , Goss Rebecca J. M. 
Published: October 2014

AbstractA bacterial cell lysate containing tryptophan synthase is developed to enable a scalable one‐pot biotransformation of indoles to the corresponding tryptophans with serine as coupling partner.
ChemInform Abstract: In(III) Triflate‐Mediated Solvent‐Free Synthesis and Activation of Thioglycosides by Ball Milling and Structural Analysis of Long Chain Alkyl Thioglycosides by TEM and Quantum Chemical Methods.
Authors: Kumar Vajinder , Taxak Nikhil , Jangir Ramniwas , Bharatam Prasad V. , Kartha K. P. Ravindranathan 
Published: October 2014

AbstractGrinding of glycosyl acetates with aromatic and aliphatic thiols in the presence of In(OTf)3 is found to allow fast, diastereoselective, and highly efficient access to diverse thiosugars.
ChemInform Abstract: A New Ecdysteroidal Glycoside from Lepidogrammitis drymoglossoides (Bak.) Ching
Authors: Yao Jia‐Ning , Li Zhi‐Fu , Lou Hua‐Yong , Huang Lan , Liang Guang‐Yi , Cao Pei‐Xue , Pan Wei‐Dong 
Published: October 2014

Abstractisolation, structure and cytotoxicity of the new steroidal glycoside ponasteroside B (I) along β‐ecdysterone
ChemInform Abstract: New Prenylated Indole Alkaloids from Fungus Penicillium sp. Derived of Mangrove Soil Sample.
Authors: Yang Bin , Dong Junde , Lin Xiuping , Zhou Xuefeng , Zhang Yanying , Liu Yonghong 
Published: October 2014

AbstractThe new indole alkaloids, mangrovamides A (I), B (II), and C (III) are isolated from the title fungus.
ChemInform Abstract: Taurospongins B and C, New Acetylenic Fatty Acid Derivatives Possessing a Taurine Amide Residue from a Marine Sponge of the Family Spongiidae.
Authors: Kubota Takaaki , Suzuki Haruna , Takahashi‐Nakaguchi Azusa , Fromont Jane , Gonoi Tohru , Kobayashi Jun'ichi 
Published: October 2014

AbstractTaurospongins B (I) and C (II) were isolated from an Okinawan marine sponge of the family Spongiidae and their absolute configuration was established by a combination of spectroscopic analysis and synthetic chemistry.
ChemInform Abstract: Synthesis of 24(28)‐Methylene‐1α‐hydroxyvitamin D3, a Novel Vitamin D3 Analogue.
Authors: Guo Wei , Fang Zhijie , Li Hongliang , Liu Yanan 
Published: October 2014

AbstractThe novel vitamin D3 analogue (I) is prepared as raw material in 12% overall yield over 13 steps from vitamin D2.
ChemInform Abstract: One‐Step Semisynthesis Method of Spirocurcasone and Pyracurcasone from Curcusones A and B.
Authors: Li Xu‐Yang , Yang Yuan‐Feng , Peng Xing‐Rong , Li Ming‐Ming , Li Liang‐Qun , Deng Xu , Qin Hong‐Bo , Liu Jie‐Qing , Qiu Ming‐Hua 
Published: October 2014

AbstractSpirocurcasone (II) and pyracurcasone (III) are prepared stereospecifically in one step from available curcusone.
ChemInform Abstract: Total Synthesis of Antifungal Gamahonolide A.
Authors: Sabitha Gowravaram , Reddy K. Purushotham , Reddy S. Purushotham , Yadav J. S. 
Published: October 2014

AbstractThe first stereoselective synthesis of the title compound is presented using aminoxylation, Keck allylation, and a metathesis reaction as key steps.
ChemInform Abstract: Three New anti‐Proliferative Annonaceous Acetogenins with Mono‐tetrahydrofuran Ring from Graviola Fruit (Annona muricata)
Authors: Sun Shi , Liu Jingchun , Kadouh Hoda , Sun Xiuxiu , Zhou Kequan 
Published: October 2014

Abstractisolation, structure determination and antiproliferative activity of three novel acetogenins, muricins J, K and L
ChemInform Abstract: Syntheses of Cu2SnSe3 and Their Transformation into Cu2ZnSnSe4 Nanoparticles with Tunable Band Gap under Multibubble Sonoluminescence Conditions.
Authors: Park Jongpil , Lee Won Young , Hwang Cha Hwan , Kim Hanggeun , Kim Youngkwon , Shim Il‐Wun 
Published: October 2014

AbstractCu2SnSe3 nanoparticles are sonochemically synthesized under multibubble sonoluminescence conditions from mixtures of CuCl, SnCl2, and Se dissolved in a mixture of ethanolamine and ethylene glycol (ultrasound, 25 °C, 20 min, 78% yield).
ChemInform Abstract: Synthesis, Characterization, and Computation of Catalysts at the Center for Atomic‐Level Catalyst Design
Authors: Spivey James J. , Krishna Katla Sai , Kumar Challa S. S. R. , Dooley Kerry M. , Flake John C. , Haber Louis H. , Xu Ye , Janik Michael J. , Sinnott Susan B. , Cheng Yu‐Ting , et al. et al. 
Published: October 2014

AbstractReview: 229 refs.
Recent Developments in Dye‐Sensitized Solar Cells
Authors: Sharifi Nafiseh , Tajabadi Fariba , Taghavinia Nima 
Published: October 2014

AbstractThe knowledge of dye‐sensitized solar cells (DSCs) has expanded considerably in recent years. They are multiparameter and complex systems that work only if various parameters are tuned simultaneously. This makes it difficult to target to a single parameter to improve the efficiency. There is a wealth of knowledge concerning different DSC structures and characteristics. In this review, the present knowledge and recent achievements are surveyed with emphasis on the more promising cell materials and designs.
Controlling Molecular Conductance: Switching Off π Sites through Protonation
Authors: Schlicke Hendrik , Herrmann Carmen 
Published: October 2014

AbstractConductance switching through chemical modification of a molecular bridge is a major goal in molecular electronics, with the potential to lead to molecule‐based functional devices. In terms of switching speed, mechanisms that rely on only minor rearrangements of molecular structures are particularly promising. We demonstrate, based on density functional theory calculations combined with a coherent tunneling approach, how protonation and deprotonation of amine‐substituted or amine‐bridged model molecular wires can switch off and on π‐sites and thus: a) remove or introduce interference features in the electron transmission, and b) decrease or increase coupling along a chain. This mechanism may also be relevant for interactions between molecular bridges and metal cations, for example, in sensor applications.
Nanostructured Tungsten Trioxide Thin Films Synthesized for Photoelectrocatalytic Water Oxidation: A review
Authors: Zhu Tao , Chong Meng Nan , Chan Eng Seng 
Published: October 2014

AbstractThe recent developments of nanostructured WO3 thin films synthesized through the electrochemical route of electrochemical anodization and cathodic electrodeposition for the application in photoelectrochemical (PEC) water splitting are reviewed. The key fundamental reaction mechanisms of electrochemical anodization and cathodic electrodeposition methods for synthesizing nanostructured WO3 thin films are explained. In addition, the effects of metal oxide precursors, electrode substrates, applied potentials and current densities, and annealing temperatures on size, composition, and thickness of the electrochemically synthesized nanostructured WO3 thin films are elucidated in detail. Finally, a summary is given for the general evaluation practices used to calculate the energy conversion efficiency of nanostructured WO3 thin films and a recommendation is provided to standardize the presentation of research results in the field to allow for easy comparison of reported PEC efficiencies in the near future.
The key role of 13C NMR analysis in the identification of individual components of Polyalthia longifolia leaf oil
Authors: Ouattara Zana A. , Boti Jean Brice , Ahibo Antoine Coffy , Sutour Sylvain , Casanova Joseph , Tomi Félix , Bighelli Ange 
Published: October 2014

ABSTRACTPolyalthia longifolia produces sesquiterpene‐rich essential oils (EOs) whose compositions varied substantially from sample to sample depending on the origin of the plant (Nigeria and Vietnam). Nothing is known about the phytochemistry of Ivoirian P. longifolia. The aim of the present study was to characterize Ivoirian P. longifolia through the chemical composition of the leaf oil and to develop a strategy that allows the identification of minor oxygenated sesquiterpenes whose MS data are not compiled in commercial or laboratory‐constructed MS libraries. The EO was submitted to gas chromatography (GC) retention index (RI), GC‐mass spectrometry (MS) and 13C nuclear magnetic resonance (NMR) analysis. Then hydrocarbons and oxygenated components were separated and the oxygenated fraction was chromatographed on silica gel. The fractions were analysed by GC(RI) and 13C NMR. Seventy compounds accounting for 91.8% of the EO were identified. Sesquiterpene hydrocarbons, (E)‐β‐caryophyllene (27.8%), α‐zingiberene (20.0%) and allo‐aromadendrene (15.0%), were the major components. Various oxygenated sesquiterpenes whose MS data were not compiled in commercial and laboratory‐made MS libraries were identified by comparison of their chemical shift values in the spectrum of the fraction of CC with those reported in the literature and compiled in a laboratory‐constructed 13C NMR data library. The composition of the investigated Ivoirian P. longifolia oil sample presented similarities and differences with Nigerian and Vietnamese oils. Combined analysis of Ivoirian P. longifolia EO by chromatographic and spectroscopic techniques including 13C NMR without isolation of the components, appeared particularly efficient to identify minor components of EOs, whose MS spectra are insufficiently differentiated or MS data are not compiled in commercial and lab‐constructed MS libraries. Copyright © 2014 John Wiley & Sons, Ltd.
Neutrophil‐to‐Lymphocyte Ratio Positively Correlates to Age in Healthy Population
Authors: Li Jian , Chen Qingyu , Luo Xiaohong , Hong Jun , Pan Kunyi , Lin Xianghua , Liu Xiaoqiang , Zhou Lijun , Wang Han , Xu Ying , Li Hongyu , Duan Chaohui 
Published: October 2014

BackgroundNeutrophil to lymphocyte ratio (NLR) was reported to be an independent easy‐to‐measure marker for many diseases, while the distribution of NLR in healthy population was not formally studied. So we investigated NLR in healthy people in this study.MethodsData include NLR, systolic pressure, diastolic pressure, and body mass index (BMI), which were collected from 3,262 healthy population. Correlations of NLR with variables were analyzed with SPSS16.0.ResultsResults demonstrated that NLR was positively associated with age (P < 0.001). The eldest age group possessed the highest NLR and the youngest age group had the lowest NLR. NLR was also slightly positively associated with systolic pressure, diastolic pressure, and BMI (P < 0.001).ConclusionOlder people possessed relatively high NLR in healthy population.
Relationship of the Serum CRP Level With the Efficacy of Metformin in the Treatment of Type 2 Diabetes Mellitus: A Meta‐Analysis
Authors: Shi Lei , Tan Guang‐Shan , Zhang Kun 
Published: October 2014

BackgroundMetformin, an anti‐diabetes drug, is always used as a first‐line agent for the management of T2DM. This meta‐analysis was conducted to investigate whether CRP was sensitive in predicting the efficacy of metformin in the treatment of T2DM.MethodsPotential relevant studies were identified covering the following databases: MEDLINE, Science Citation Index database, the Cochrane Library Database, PubMed, EMBASE, CINAHL, Current Contents Index, the Chinese Biomedical Database, the Chinese Journal Full‐Text Database, and the Weipu Journal Database. Data from eligible studies were extracted and included into the meta‐analysis using a random effects model. Statistical analyses were calculated using the version 12.0 STATA software.ResultsA total of 33 articles including 1,433 subjects were collected for analysis. Pooled SMD of those studies revealed that serum levels of CRP and hs‐CRP significantly decreased in patients with T2DM after receiving the metformin treatment. Subgroup analysis by country yielded significant different estimates in the serum levels of CRP between the baseline and after metformin treatment in the China, Israel and India subgroups; but only detected only in the China subgroup considering serum levels of hs‐CRP. Follow‐up time‐stratified analyses indicated that serum levels of CRP were markedly reduced in the metformin‐treated group in all subgroups. While differences in serum hs‐CRP levels were not observed in two subgroups.ConclusionDecreased serum levels of CRP and hs‐CRP may contribute to a more sensitive prediction in providing a more accurate efficacy reference in the metformin drug in T2DM patients.
Diagnostic Value of Serum YKL‐40 Level for Coronary Artery Disease: A Meta‐Analysis
Authors: Song Chun‐Li , Bin‐Li   , Diao Hong‐Ying , Wang Jiang‐Hua , Shi Yong‐fei , Lu Yang , Wang Guan , Guo Zi‐Yuan , Li Yang‐Xue , Liu Jian‐Gen , Wang Jin‐Peng , Zhang Ji‐Chang , Zhao Zhuo , Liu Yi‐Hang , Li Ying , Cai Dan , Li Qian 
Published: October 2014

ObjectiveThis meta‐analysis aimed to identify the value of serum YKL‐40 level for the diagnosis of coronary artery disease (CAD).MethodsThrough searching the following electronic databases: the Cochrane Library Database (Issue 12, 2013), Web of Science (1945∼2013), PubMed (1966∼2013), CINAHL (1982∼2013), EMBASE (1980∼2013), and the Chinese Biomedical Database (CBM; 1982∼2013), related articles were determined without any language restrictions. STATA statistical software (Version 12.0, Stata Corporation, College Station, TX) was chosen to deal with statistical data. Standard mean difference (SMD) and its corresponding 95% confidence interval (95% CI) were calculated.ResultsEleven clinical case‐control studies that recruited 1,175 CAD patients and 1,261 healthy controls were selected for statistical analysis. The main findings of our meta‐analysis showed that serum YKL‐40 level in CAD patients was significantly higher than that in control subjects (SMD = 2.79, 95% CI = 1.73∼3.85, P < 0.001). Ethnicity‐stratified analysis indicated a higher serum YKL‐40 level in CAD patients than control subjects among China, Korea, and Denmark populations (China: SMD = 2.97, 95% CI = 1.21∼4.74, P = 0.001; Korea: SMD = 0.66, 95% CI = 0.17∼1.15, P = 0.008; Denmark: SMD = 1.85, 95% CI = 1.42∼2.29, P < 0.001; respectively), but not in Turkey (SMD = 4.52, 95% CI = –2.87∼11.91, P = 0.231).ConclusionThe present meta‐analysis suggests that an elevated serum YKL‐40 level may be used as a promising diagnostic tool for early identification of CAD.
Assessment of Becton Dickinson Plain and Serum Separator Tubes in Measurement of 25‐Hydroxyvitamin D3 (25OHD3) by HPLC and Immunoassay Methods
Authors: Borai Anwar , Bahijri Suhad , Livingstone Callum , Nawajha Mustafa , Bawazeer Ali , Baarmah Ziad , Shanaa Ahmed , Kadam Ibrahim , Abdelaal Mohamed 
Published: October 2014

BackgroundThe accuracy of 25‐hydroxyvitamin D3 (25OHD3) measurement on specimens collected into serum separator tubes (SSTs) has been questioned because of possible interference by the gel. Possible interference was investigated in SSTs from Becton Dickinson (BD).Design and methodsBlood specimens were collected simultaneously from 50 normal subjects into plain tubes and SSTs. 25OHD3 was assayed on serum using high performance liquid chromatography (Chromsystems), and Architect (Abbott) and Liaison (Diasorin) immunoassays.ResultsThere were no significant differences between 25OHD3 results (means ± SE, nmol/l) obtained from specimens collected into plain tubes and SSTs assayed by HPLC (39.0 ± 2.7 vs. 39.3 ± 2.7), Liaison (32.9 ± 2.2 vs. 32.8 ± 2.3), or Architect (43.1 ± 2.8 vs. 43.2 ± 2.8). In specimens collected into plain tubes and SSTs, 25OHD3 measurements by HPLC correlated significantly (P < 0.0001) with those from the Architect (r = 0.895, r = 0.908) and Liaison (r = 0.907, r = 0.913), respectively.ConclusionsThe gel in SSTs (BD) does not interfere with the measurement of 25OHD3 by HPLC or common immunoassays. This important finding may enable clinical laboratories to make cost savings by using SSTs without concerns about inaccuracy.
From Old to New: Polymers from Mono‐α‐Alkylated N‐vinylcaprolactam
Authors: Schönenberg Lisa , Ritter Helmut 
Published: October 2014

N‐vinylcaprolactam (NVCL) is modified via alkylation at the α‐position. The α‐substituents are ethyl (3‐ethyl‐1‐vinylcaprolactam), dodecyl (3‐dodecyl‐1‐vinylcaprolactam), octadecyl (3‐octadecyl‐1‐vinylcaprolactam), 1‐propanol (3‐(3‐hydro­xy‐propyl)‐1‐vinylcaprolactam), and PEG3 bromide (3‐PEG3‐bromide‐1‐vinylcaprolactam). These monomers are homo‐ and copolymerized with N‐(4‐methylphenyl)­maleimide by the free radical mechanism. The structures of the obtained polymers are characterized by means of 1H NMR and IR spectroscopy, gel permeation chromatography (GPC), and by use of differential scanning calorimetry (DSC) (Tg).
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The Interaction Between Amphiphilic Polymer Materials and Guest Molecules: Selective Adsorption and Its Related Applications
Authors: Yu Bing , Jiang Xuesong , Yin Jie 
Published: October 2014

The interaction between amphiphilic polymer materials and molecules such as drugs, proteins, and DNA plays one of the key roles for the applications in separation, delivery of drugs, biosensors, and tissue engineering. Thus, the fundamental investigation of this interaction is necessary before some polymer materials can be designed for practical applications. Here, various factors are discussed to determine the interactions between amphiphilic polymer materials and guest molecules. Based on this fundamental understanding, a series of amphiphilic polymer materials with selective adsorption to guest molecules has been developed and widely used for applications in smart separation, temporally controlled release, and patterning of guest molecules, such as dyes, drugs, and proteins.
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Development of a New De Novo Design Algorithm for Exploring Chemical Space
Authors: Mishima Kazuaki , Kaneko Hiromasa , Funatsu Kimito 
Published: October 2014

AbstractIn the first stage of development of new drugs, various lead compounds with high activity are required. To design such compounds, we focus on chemical space defined by structural descriptors. New compounds close to areas where highly active compounds exist will show the same degree of activity. We have developed a new de novo design system to search a target area in chemical space. First, highly active compounds are manually selected as initial seeds. Then, the seeds are entered into our system, and structures slightly different from the seeds are generated and pooled. Next, seeds are selected from the new structure pool based on the distance from target coordinates on the map. To test the algorithm, we used two datasets of ligand binding affinity and showed that the proposed generator could produce diverse virtual compounds that had high activity in docking simulations.