- Computational Insights for the Discovery of Non-ATP Competitive Inhibitors of MAP Kinases
[作者:Schnieders, MJ; Kaoud, TS; Yan, CL; Dalby, KN; Ren, PY,期刊:Current Pharmaceutical Design, 页码:1173-1185 , 文章类型: Review,,卷期:2012年18-9]
- Due to their role in cellular signaling mitogen activated protein (MAP) kinases represent targets of pharmaceutical interest. However, the majority of known MAP kinase inhibitors compete with cellular ATP and target an A...
- Identification of HIV Inhibitors Guided by Free Energy Perturbation Calculations
[作者:Acevedo, O; Ambrose, Z; Flaherty, PT; Aamer, H; Jain, P; Sambasivarao, SV,期刊:Current Pharmaceutical Design, 页码:1199-1216 , 文章类型: Review,,卷期:2012年18-9]
- Free energy perturbation (FEP) theory coupled to molecular dynamics (MD) or Monte Carlo (MC) statistical mechanics offers a theoretically precise method for determining the free energy differences of related biological i...
- From Laptop to Benchtop to Bedside: Structure-based Drug Design on Protein Targets
[作者:Chen, L; Morrow, JK; Tran, HT; Phatak, SS; Du-Cuny, L; Zhang, SX,期刊:Current Pharmaceutical Design, 页码:1217-1239 , 文章类型: Review,,卷期:2012年18-9]
- As an important aspect of computer-aided drug design, structure-based drug design brought a new horizon to pharmaceutical development. This in silico method permeates all aspects of drug discovery today, including lead i...
- The Challenges Involved in Modeling Toxicity Data In Silico: A Review
[作者:Gleeson, MP; Modi, S; Bender, A; Robinson, RLM; Kirchmair, J; Promkatkaew, M; Hannongbua, S; Glen, RC,期刊:Current Pharmaceutical Design, 页码:1266-1291 , 文章类型: Review,,卷期:2012年18-9]
- The percentage of failures in late pharmaceutical development due to toxicity has increased dramatically over the last decade or so, resulting in increased demand for new methods to rapidly and reliably predict the toxic...
- Multi-Parameter Optimization: Identifying High Quality Compounds with a Balance of Properties
[作者:Segall, MD,期刊:Current Pharmaceutical Design, 页码:1292-1310 , 文章类型: Review,,卷期:2012年18-9]
- A successful, efficacious and safe drug must have a balance of properties, including potency against its intended target, appropriate absorption, distribution, metabolism, and elimination (ADME) properties and an accepta...
- The Different Ways through Which Specificity Works in Orthosteric and Allosteric Drugs
[作者:Nussinov, R; Tsai, CJ,期刊:Current Pharmaceutical Design, 页码:1311-1316 , 文章类型: Review,,卷期:2012年18-9]
- Currently, there are two types of drugs on the market: orthosteric, which bind at the active site; and allosteric, which bind elsewhere on the protein surface, and allosterically change the conformation of the protein bi...
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