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Journal of Chemical Information and Modeling, Volume 57
Volume 57, Number 1, January 2017
- G. Goret, B. Aoun, Eric Pellegrini
:
MDANSE: An Interactive Analysis Environment for Molecular Dynamics Simulations. 1-5 - Riccardo Capelli
, Filippo Marchetti, Guido Tiana, Giorgio Colombo
:
SAGE: A Fast Computational Tool for Linear Epitope Grafting onto a Foreign Protein Scaffold. 6-10
- Florbela Pereira
, Kaixia Xiao, Diogo A. R. S. Latino, Chengcheng Wu, Qing-You Zhang, João Aires-de-Sousa
:
Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals. 11-21 - Qian Zhang
, Zhijian Xu
, Weiliang Zhu:
The Underestimated Halogen Bonds Forming with Protein Side Chains in Drug Discovery and Design. 22-26
- N. Yi Mok
, Nathan Brown:
Applications of Systematic Molecular Scaffold Enumeration to Enrich Structure-Activity Relationship Information. 27-35 - Qingda Zang
, Kamel Mansouri
, Antony J. Williams
, Richard S. Judson, David G. Allen, Warren M. Casey, Nicole C. Kleinstreuer
:
In Silico Prediction of Physicochemical Properties of Environmental Chemicals Using Molecular Fingerprints and Machine Learning. 36-49 - Fenglei Cao, Joshua D. Deetz, Huai Sun
:
Free Energy-Based Coarse-Grained Force Field for Binary Mixtures of Hydrocarbons, Nitrogen, Oxygen, and Carbon Dioxide. 50-59
- Inês C. M. Simões
, Inês P. D. Costa, João T. S. Coimbra
, Maria João Ramos
, Pedro Alexandrino Fernandes:
New Parameters for Higher Accuracy in the Computation of Binding Free Energy Differences upon Alanine Scanning Mutagenesis on Protein-Protein Interfaces. 60-72 - Prasad Chaskar, Vincent Zoete
, Ute F. Röhrig
:
On-the-Fly QM/MM Docking with Attracting Cavities. 73-84 - Alfredo Peguero-Tejada, Arjan van der Vaart
:
Biasing Simulations of DNA Base Pair Parameters with Application to Propellor Twisting in AT/AT, AA/TT, and AC/GT Steps and Their Uracil Analogs. 85-92
- Nicolas Bosc, Berthold Wroblowski, Christophe Meyer
, Pascal Bonnet
:
Prediction of Protein Kinase-Ligand Interactions through 2.5D Kinochemometrics. 93-101
- Florent Hédin, Krystel El Hage
, Markus Meuwly:
Correction to A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations. 102-103
Volume 57, Number 2, February 2017
- Stephen J. Capuzzi, Ian Sang-June Kim, Wai In Lam, Thomas E. Thornton, Eugene N. Muratov, Diane Pozefsky, Alexander Tropsha
:
Chembench: A Publicly Accessible, Integrated Cheminformatics Portal. 105-108 - Vytautas Gapsys
, Bert L. de Groot:
pmx Webserver: A User Friendly Interface for Alchemistry. 109-114 - Ross McGuire
, Stefan Verhoeven
, Márton Vass
, Gerrit Vriend, Iwan J. P. de Esch, Scott J. Lusher, Rob Leurs, Lars Ridder, Albert J. Kooistra
, Tina Ritschel, Chris de Graaf
:
3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine. 115-121 - Florian Flachsenberg
, Niek Andresen, Matthias Rarey
:
RingDecomposerLib: An Open-Source Implementation of Unique Ring Families and Other Cycle Bases. 122-126
- Adam Pecina
, Susanta Haldar, Jindrich Fanfrlík
, René Meier
, Jan Rezác
, Martin Lepsík
, Pavel Hobza
:
SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein-Ligand Poses. 127-132
- Sabina Podlewska
, Wojciech M. Czarnecki, Rafal Kafel, Andrzej J. Bojarski
:
Creating the New from the Old: Combinatorial Libraries Generation with Machine-Learning-Based Compound Structure Optimization. 133-147 - Therese Inhester, Stefan Bietz, Matthias Hilbig, Robert Schmidt, Matthias Rarey
:
Index-Based Searching of Interaction Patterns in Large Collections of Protein-Ligand Interfaces. 148-158
- Donatella Callegari
, Alessio Lodola
, Daniele Pala
, Silvia Rivara
, Marco Mor
, Andrea Rizzi, Anna Maria Capelli:
Metadynamics Simulations Distinguish Short- and Long-Residence-Time Inhibitors of Cyclin-Dependent Kinase 8. 159-169 - Ido Y. Ben-Shalom
, Stefania Pfeiffer-Marek, Karl-Heinz Baringhaus, Holger Gohlke
:
Efficient Approximation of Ligand Rotational and Translational Entropy Changes upon Binding for Use in MM-PBSA Calculations. 170-189 - Hiba Alogheli, Gustav Olanders
, Wesley Schaal
, Peter Brandt
, Anders Karlén
:
Docking of Macrocycles: Comparing Rigid and Flexible Docking in Glide. 190-202 - Masaki Matsuoka, Ashutosh Kumar, Muhammad Muddassar, Akihisa Matsuyama, Minoru Yoshida
, Kam Y. J. Zhang
:
Discovery of Fungal Denitrification Inhibitors by Targeting Copper Nitrite Reductase from Fusarium oxysporum. 203-213 - Yuwei Zhang, Zexing Cao, John Zenghui Zhang, Fei Xia
:
Performance Comparison of Systematic Methods for Rigorous Definition of Coarse-Grained Sites of Large Biomolecules. 214-222
- Maxime Melikian
, Baptiste Eluard
, Gildas Bertho
, Véronique Baud, Nathalie Evrard-Todeschi
:
Model of the Interaction between the NF-κB Inhibitory Protein p100 and the E3 Ubiquitin Ligase β-TrCP based on NMR and Docking Experiments. 223-233 - Jenny Pirillo, Gloria Mazzone
, Nino Russo, Luca Bertini
:
Photophysical Properties of S, Se and Te-Substituted Deoxyguanosines: Insight into Their Ability To Act as Chemotherapeutic Agents. 234-242 - Christine Groß
, Kay Hamacher, Katja Schmitz
, Sven Jager:
Cleavage Product Accumulation Decreases the Activity of Cutinase during PET Hydrolysis. 243-255 - Pedro R. Magalhães, A. Sofia F. Oliveira
, Sara R. R. Campos, Cláudio M. Soares
, António M. Baptista
:
Effect of a pH Gradient on the Protonation States of Cytochrome c Oxidase: A Continuum Electrostatics Study. 256-266 - Ya Gao
, Chaomin Zhang, John Z. H. Zhang, Ye Mei
:
Evaluation of the Coupled Two-Dimensional Main Chain Torsional Potential in Modeling Intrinsically Disordered Proteins. 267-274 - Marie Zgarbová
, Petr Jurecka
, Filip Lankas, Thomas E. Cheatham III
, Jirí Sponer
, Michal Otyepka
:
Influence of BII Backbone Substates on DNA Twist: A Unified View and Comparison of Simulation and Experiment for All 136 Distinct Tetranucleotide Sequences. 275-287 - Xukai Jiang
, Wen Li, Guanjun Chen, Lushan Wang:
Dynamic Perturbation of the Active Site Determines Reversible Thermal Inactivation in Glycoside Hydrolase Family 12. 288-297 - Elke Haensele, Nawel Mele
, Marija Miljak, Christopher M. Read, David C. Whitley, Lee Banting
, Carla Delépée, Jana Sopkova-de Oliveira Santos, Alban Lepailleur
, Ronan Bureau
, Jonathan W. Essex
, Timothy Clark
:
Conformation and Dynamics of Human Urotensin II and Urotensin Related Peptide in Aqueous Solution. 298-310
- Dawid Warszycki
, Manuel Rueda
, Stefan Mordalski, Kurt Kristiansen, Grzegorz Satala
, Krzysztof Rataj
, Zdzislaw Chilmonczyk
, Ingebrigt Sylte
, Ruben Abagyan, Andrzej J. Bojarski
:
From Homology Models to a Set of Predictive Binding Pockets-a 5-HT1A Receptor Case Study. 311-321 - Neha Rana
, Jason M. Conley, Monica Soto-Velasquez, Francisco León
, Stephen J. Cutler, Val J. Watts, Markus A. Lill
:
Molecular Modeling Evaluation of the Enantiomers of a Novel Adenylyl Cyclase 2 Inhibitor. 322-334 - Sreya Mukherjee, Aleksandra Karolak
, Marjolaine Debant
, Paul Buscaglia, Yves Renaudineau
, Olivier Mignen
, Wayne C. Guida, Wesley H. Brooks
:
Molecular Dynamics Simulations of Membrane-Bound STIM1 to Investigate Conformational Changes during STIM1 Activation upon Calcium Release. 335-344 - Michael Schauperl, Paul Czodrowski
, Julian E. Fuchs, Roland G. Huber
, Birgit J. Waldner, Maren Podewitz
, Christian Kramer
, Klaus R. Liedl
:
Binding Pose Flip Explained via Enthalpic and Entropic Contributions. 345-354 - Chen Zhang, Ling-Jun Feng, Yi-You Huang, Deyan Wu, Zhe Li, Qian Zhou
, Yinuo Wu, Hai-Bin Luo
:
Discovery of Novel Phosphodiesterase-2A Inhibitors by Structure-Based Virtual Screening, Structural Optimization, and Bioassay. 355-364 - Marcus Wieder
, Arthur Garon
, Ugo Perricone
, Stefan Boresch
, Thomas Seidel
, Anna Maria Almerico
, Thierry Langer
:
Common Hits Approach: Combining Pharmacophore Modeling and Molecular Dynamics Simulations. 365-385
- Donatella Callegari
, Alessio Lodola
, Daniele Pala
, Silvia Rivara
, Marco Mor
, Andrea Rizzi, Anna Maria Capelli:
Correction to Metadynamics Simulations Distinguish Short- and Long-Residence-Time Inhibitors of Cyclin-Dependent Kinase 8. 386
Volume 57, Number 3, March 2017
- Courtney Aldrich
, Carolyn R. Bertozzi
, Gunda I. Georg
, Laura Kiessling
, Craig Lindsley
, Dennis Liotta
, Kenneth M. Merz Jr.
, Alanna Schepartz
, Shaomeng Wang
:
The Ecstasy and Agony of Assay Interference Compounds. 387-390
- Federico Zahariev
, Nuwan De Silva, Mark S. Gordon
, Theresa L. Windus
, Marilu Dick-Perez
:
ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data. 391-396 - Mariana González-Medina
, Oscar Méndez-Lucio, José L. Medina-Franco
:
Activity Landscape Plotter: A Web-Based Application for the Analysis of Structure-Activity Relationships. 397-402
- Weilin Zhang, Jianfeng Pei, Luhua Lai
:
Computational Multitarget Drug Design. 403-412
- Malika Kumarasiri, Theodosia Teo
, Mingfeng Yu
, Stephen Philip, Sunita K. C. Basnet, Hugo Albrecht
, Matthew J. Sykes
, Peng Wang, Shudong Wang
:
In Search of Novel CDK8 Inhibitors by Virtual Screening. 413-416
- Stephen J. Capuzzi, Eugene N. Muratov, Alexander Tropsha
:
Phantom PAINS: Problems with the Utility of Alerts for Pan-Assay INterference CompoundS. 417-427 - Arne Wagner
, Hans-Jörg Himmel:
aRMSD: A Comprehensive Tool for Structural Analysis. 428-438 - Fredrik Svensson
, Ulf Norinder
, Andreas Bender
:
Improving Screening Efficiency through Iterative Screening Using Docking and Conformal Prediction. 439-444 - Andreas Verras
, Chris L. Waller, Peter Gedeck
, Darren V. S. Green
, Thierry Kogej, Anandkumar Raichurkar, Manoranjan Panda, Anang A. Shelat
, Julie Clark, R. Kiplin Guy
, George Papadatos
, Jeremy N. Burrows
:
Shared Consensus Machine Learning Models for Predicting Blood Stage Malaria Inhibition. 445-453 - Joshua Pottel
, Nicolas Moitessier
:
Customizable Generation of Synthetically Accessible, Local Chemical Subspaces. 454-467 - Xianjun Fu
, Lewis H. Mervin
, Xuebo Li, Huayun Yu, Jiaoyang Li, Siti Zuraidah Mohamad Zobir, Azedine Zoufir, Yang Zhou, Yongmei Song, Zhenguo Wang, Andreas Bender
:
Toward Understanding the Cold, Hot, and Neutral Nature of Chinese Medicines Using in Silico Mode-of-Action Analysis. 468-483 - Junfeng Liu, Xia Ning
:
Multi-Assay-Based Compound Prioritization via Assistance Utilization: A Machine Learning Framework. 484-498
- Yuezhou Zhang
, Alexandre Borrel
, Leo Ghemtio
, Leslie Regad
, Gustav Boije af Gennäs
, Anne-Claude Camproux
, Jari Yli-Kauhaluoma
, Henri Xhaard:
Structural Isosteres of Phosphate Groups in the Protein Data Bank. 499-516 - Wei Chun Ng
, Thong Leng Lim, Tiem Leong Yoon
:
Investigation of Melting Dynamics of Hafnium Clusters. 517-528 - Nils-Ole Friedrich, Agnes Meyder
, Christina de Bruyn Kops
, Kai Sommer
, Florian Flachsenberg
, Matthias Rarey
, Johannes Kirchmair
:
High-Quality Dataset of Protein-Bound Ligand Conformations and Its Application to Benchmarking Conformer Ensemble Generators. 529-539 - Gabriela L. Borosky
:
Quantum-Mechanical Study on the Catalytic Mechanism of Alkaline Phosphatases. 540-549
- Diego E. Escalante
, Kelly G. Aukema
, Lawrence P. Wackett, Alptekin Aksan
:
Simulation of the Bottleneck Controlling Access into a Rieske Active Site: Predicting Substrates of Naphthalene 1, 2-Dioxygenase. 550-561 - Bartholomé Delort
, Pedro Renault
, Landry Charlier, Florent Raussin, Jean Martinez, Nicolas Floquet
:
Coarse-Grained Prediction of Peptide Binding to G-Protein Coupled Receptors. 562-571 - Piyanat Meekrathok
, Predrag Kukic, Jens Erik Nielsen
, Wipa Suginta
:
Investigation of Ionization Pattern of the Adjacent Acidic Residues in the DXDXE Motif of GH-18 Chitinases Using Theoretical pKa Calculations. 572-583 - Théau Debroise, Eugene I. Shakhnovich, Nicolas Chéron
:
A Hybrid Knowledge-Based and Empirical Scoring Function for Protein-Ligand Interaction: SMoG2016. 584-593
- Naeem Shaikh, Mahesh Sharma, Prabha Garg
:
Selective Fusion of Heterogeneous Classifiers for Predicting Substrates of Membrane Transporters. 594-607 - Eleni Kotsampasakou
, Gerhard F. Ecker
:
Predicting Drug-Induced Cholestasis with the Help of Hepatic Transporters - An in Silico Modeling Approach. 608-615 - Hanwen Du, Junhao Li, Yingchun Cai, Hongxiao Zhang, Guixia Liu, Yun Tang
, Weihua Li
:
Computational Investigation of Ligand Binding to the Peripheral Site in CYP3A4: Conformational Dynamics and Inhibitor Discovery. 616-626
Volume 57, Number 4, April 2017
- Tairan Liu
, Misagh Naderi, Chris Alvin, Supratik Mukhopadhyay, Michal Brylinski
:
Break Down in Order To Build Up: Decomposing Small Molecules for Fragment-Based Drug Design with eMolFrag. 627-631 - Masaaki Matsubara, Kiyoko F. Aoki-Kinoshita
, Nobuyuki P. Aoki
, Issaku Yamada
, Hisashi Narimatsu
:
WURCS 2.0 Update To Encapsulate Ambiguous Carbohydrate Structures. 632-637 - Anastasia V. Rudik
, Vladislav M. Bezhentsev, Alexander V. Dmitriev
, Dmitry S. Druzhilovskiy
, Alexey Lagunin
, Dmitry Filimonov
, Vladimir Poroikov
:
MetaTox: Web Application for Predicting Structure and Toxicity of Xenobiotics' Metabolites. 638-642 - Mahendra Awale, Daniel Probst
, Jean-Louis Reymond
:
WebMolCS: A Web-Based Interface for Visualizing Molecules in Three-Dimensional Chemical Spaces. 643-649 - James A. Graham
, Jonathan W. Essex
, Syma Khalid
:
PyCGTOOL: Automated Generation of Coarse-Grained Molecular Dynamics Models from Atomistic Trajectories. 650-656
- Sungjin Kim, Adrian Jinich
, Alán Aspuru-Guzik
:
MultiDK: A Multiple Descriptor Multiple Kernel Approach for Molecular Discovery and Its Application to Organic Flow Battery Electrolytes. 657-668 - Shenzhen Huang
, Chunli Song, Xiang Wang, Guo Zhang, Yanlin Wang, Xiaojuan Jiang, Qizheng Sun, Luyi Huang
, Rong Xiang, Yiguo Hu
, Linli Li, Sheng-Yong Yang
:
Discovery of New SIRT2 Inhibitors by Utilizing a Consensus Docking/Scoring Strategy and Structure-Activity Relationship Analysis. 669-679 - Aleksejs Kontijevskis
:
Mapping of Drug-like Chemical Universe with Reduced Complexity Molecular Frameworks. 680-699 - Ricardo Visini, Mahendra Awale, Jean-Louis Reymond
:
Fragment Database FDB-17. 700-709 - Raquel Rodríguez-Pérez
, Martin Vogt, Jürgen Bajorath
:
Influence of Varying Training Set Composition and Size on Support Vector Machine-Based Prediction of Active Compounds. 710-716
- Silvia Rinaldi
, Alessandro Gori
, Celeste Annovazzi, Erica E. Ferrandi
, Daniela Monti
, Giorgio Colombo
:
Unraveling Energy and Dynamics Determinants to Interpret Protein Functional Plasticity: The Limonene-1, 2-epoxide-hydrolase Case Study. 717-725 - Sereina Riniker
:
Molecular Dynamics Fingerprints (MDFP): Machine Learning from MD Data To Predict Free-Energy Differences. 726-741 - Shota Uehara
, Shigenori Tanaka
:
Cosolvent-Based Molecular Dynamics for Ensemble Docking: Practical Method for Generating Druggable Protein Conformations. 742-756
- Dóra K. Menyhárd
, Ilona Hudáky, Imre Jákli, György Juhász, András Perczel
:
Predictable Conformational Diversity in Foldamers of Sugar Amino Acids. 757-768 - Inès Rasolohery, Gautier Moroy
, Frédéric Guyon
:
PatchSearch: A Fast Computational Method for Off-Target Detection. 769-777 - Wasinee Khuntawee, Manaschai Kunaseth
, Chompoonut Rungnim
, Suradej Intagorn, Peter Wolschann, Nawee Kungwan
, Thanyada Rungrotmongkol, Supot Hannongbua:
Comparison of Implicit and Explicit Solvation Models for Iota-Cyclodextrin Conformation Analysis from Replica Exchange Molecular Dynamics. 778-786 - Milan Mladenovic
, Alexandros Patsilinakos
, Adele Pirolli, Manuela Sabatino, Rino Ragno
:
Understanding the Molecular Determinant of Reversible Human Monoamine Oxidase B Inhibitors Containing 2H-Chromen-2-One Core: Structure-Based and Ligand-Based Derived Three-Dimensional Quantitative Structure-Activity Relationships Predictive Models. 787-814 - Pragati Agnihotri
, Arjun K. Mishra
, Shikha Mishra, Vijay Kumar Sirohi, Amogh A. Sahasrabuddhe, J. Venkatesh Pratap
:
Identification of Novel Inhibitors of Leishmania donovani γ-Glutamylcysteine Synthetase Using Structure-Based Virtual Screening, Docking, Molecular Dynamics Simulation, and in Vitro Studies. 815-825 - Rodrigo Cossio-Pérez
, Juliana Palma
, Gustavo Pierdominici-Sottile:
Consistent Principal Component Modes from Molecular Dynamics Simulations of Proteins. 826-834 - Zhengya Bai, Shasha Hou, Shilei Zhang, Zhongyan Li, Peng Zhou
:
Targeting Self-Binding Peptides as a Novel Strategy To Regulate Protein Activity and Function: A Case Study on the Proto-oncogene Tyrosine Protein Kinase c-Src. 835-845 - Juan Pablo Arcon
, Lucas A. Defelipe
, Carlos P. Modenutti
, Elias D. López, Daniel Alvarez-Garcia
, Xavier Barril
, Adrian Gustavo Turjanski, Marcelo A. Marti
:
Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions. 846-863 - Kevin Hauser, Yiqing He, Miguel Garcia-Diaz
, Carlos Simmerling
, Evangelos A. Coutsias
:
Characterization of Biomolecular Helices and Their Complementarity Using Geometric Analysis. 864-874 - William Yuan
, Dadi Jiang, Dhanya K. Nambiar
, Lydia P. Liew
, Michael P. Hay
, Joshua Bloomstein
, Peter Lu, Brandon Turner
, Quynh-Thu Le, Robert Tibshirani, Purvesh Khatri
, Mark G. Moloney, Albert C. Koong
:
Chemical Space Mimicry for Drug Discovery. 875-882 - S. Harikrishna, P. I. Pradeepkumar
:
Probing the Binding Interactions between Chemically Modified siRNAs and Human Argonaute 2 Using Microsecond Molecular Dynamics Simulations. 883-896 - Shunzhou Wan, Agastya Bhati
, Sarah Skerratt, Kiyoyuki Omoto, Veerabahu Shanmugasundaram
, Sharan K. Bagal, Peter V. Coveney
:
Evaluation and Characterization of Trk Kinase Inhibitors for the Treatment of Pain: Reliable Binding Affinity Predictions from Theory and Computation. 897-909 - Zoltan Antal, Janos Szoverfi, Szilard N. Fejer
:
Predicting the Initial Steps of Salt-Stable Cowpea Chlorotic Mottle Virus Capsid Assembly with Atomistic Force Fields. 910-917 - Guodong Hu, Aijing Ma, Jihua Wang:
Ligand Selectivity Mechanism and Conformational Changes in Guanine Riboswitch by Molecular Dynamics Simulations and Free Energy Calculations. 918-928
- Majid Jafari
, Faramarz Mehrnejad
, Raheleh Aghdami, Nader Chaparzadeh
, Zahra Razaghi Moghadam Kashani
, Farahnoosh Doustdar:
Identification of the Crucial Residues in the Early Insertion of Pardaxin into Different Phospholipid Bilayers. 929-941 - Matthew Ragoza, Joshua E. Hochuli
, Elisa Idrobo, Jocelyn Sunseri, David Ryan Koes
:
Protein-Ligand Scoring with Convolutional Neural Networks. 942-957 - Érica Cristina Moreno Nascimento
, Mónica Oliva
, Katarzyna Swiderek
, João Batista Lopes Martins
, Juan Andrés
:
Binding Analysis of Some Classical Acetylcholinesterase Inhibitors: Insights for a Rational Design Using Free Energy Perturbation Method Calculations with QM/MM MD Simulations. 958-976 - Yuan-xin Tian
, Yonghuan Yu, Yudong Shen, Hua Wan, Shan Chang
, Tingting Zhang, Shanhe Wan, Jiajie Zhang:
Molecular Simulation Studies on the Binding Selectivity of Type-I Inhibitors in the Complexes with ROS1 versus ALK. 977-987
- Yi-Ze Zhang, Hong-Bin Shen
:
Signal-3L 2.0: A Hierarchical Mixture Model for Enhancing Protein Signal Peptide Prediction by Incorporating Residue-Domain Cross-Level Features. 988-999 - Leihong Wu
, Zhichao Liu, Scott M. Auerbach, Ruili Huang, Minjun Chen, Kristin McEuen, Joshua Xu, Hong Fang, Weida Tong:
Integrating Drug's Mode of Action into Quantitative Structure-Activity Relationships for Improved Prediction of Drug-Induced Liver Injury. 1000-1006 - Yang Li
, Jianyi Yang
:
Structural and Sequence Similarity Makes a Significant Impact on Machine-Learning-Based Scoring Functions for Protein-Ligand Interactions. 1007-1012
Volume 57, Number 5, May 2017
- Rodolpho C. Braga
, Vinicius M. Alves
, Eugene N. Muratov, Judy Strickland, Nicole C. Kleinstreuer
, Alexander Tropsha
, Carolina Horta Andrade
:
Pred-Skin: A Fast and Reliable Web Application to Assess Skin Sensitization Effect of Chemicals. 1013-1017
- Fuqiang Ban, Kush Dalal, Huifang Li, Eric Leblanc, Paul S. Rennie, Artem Cherkasov
:
Best Practices of Computer-Aided Drug Discovery: Lessons Learned from the Development of a Preclinical Candidate for Prostate Cancer with a New Mechanism of Action. 1018-1028
- Michael González-Durruthy
, Luciane C. Alberici
, Carlos Curti, Zeki Naal, David T. Atique-Sawazaki, José Manuel Vázquez-Naya
, Humberto González Díaz
, Cristian R. Munteanu
:
Experimental-Computational Study of Carbon Nanotube Effects on Mitochondrial Respiration: In Silico Nano-QSPR Machine Learning Models Based on New Raman Spectra Transform with Markov-Shannon Entropy Invariants. 1029-1044 - Berhane Temelso
, Joel M. Mabey, Toshiro Kubota, Nana Appiah-Padi, George C. Shields
:
ArbAlign: A Tool for Optimal Alignment of Arbitrarily Ordered Isomers Using the Kuhn-Munkres Algorithm. 1045-1054 - Ying Dong
, Bingren Xiang, Ding Du
:
PVLOO-Based Training Set Selection Improves the External Predictability of QSAR/QSPR Models. 1055-1067
- Seungryong Heo, Juyong Lee
, Keehyoung Joo, Hang-Cheol Shin, Jooyoung Lee:
Protein Loop Structure Prediction Using Conformational Space Annealing. 1068-1078 - Tingting Zhang, Gaurav Sharma, Thomas J. Paul
, Zachary Hoffmann, Rajeev Prabhakar
:
Effects of Ligand Environment in Zr(IV) Assisted Peptide Hydrolysis. 1079-1088