12.17 d3targets-results

85.23 /home/databank_70t/zzy/project/hsbd/D3Targets-dock/workdir/3cl-pl-real-allconf-best-pkt/analysis/druglikeness/1217-ref

D3DOCKING
85.23 /home/databank_70t/zzy/project/hsbd/D3Targets-dock/workdir/3cl-pl-real-allconf-best-pkt/analysis/
# 对于有打分top的，直接统计（result-analysis.sh 自动输出的）
# 16mol-purchase 是16个excel里调研的化合物
for i in `cat 16mol-purchase`;do echo "####### $i ########";grep -w $i rank1-dock-result.txt|sort -k5,5n|awk '{printf "%s %.2f %.2f\n", $2, $5, $7}';done


# serach 是找不到 D3Dock Top结果的4个化合物，再把rank前3的拿过来
for i in `cat serach`;do echo "####### $i ########";grep -w $i ../../data/*|sort -k5,5n|head -n3|awk '{printf "%s %.2f %.2f\n", $2, $5, $7}';done

D3Similarity
# 原位置
85.12 /home/zjxu/zzy/hsbd/similarity/analysis/36mol/result.txt


# 转移后位置
85.23 /home/databank_70t/zzy/project/hsbd/D3Targets-dock/workdir/3cl-pl-real-allconf-best-pkt/analysis/druglikeness/1217-ref/d3sim-result.txt


for i in `cat 16mol-purchase`;do echo "##### $i #####";grep -w $i d3sim-result.txt;done

# 85.23 /home/databank_70t/zzy/project/hsbd/D3Targets-dock/workdir/3cl-pl-real-allconf-best-pkt/analysis/druglikeness/1217-ref
for i in `cat 16mol-purchase`;do echo "####### $i ########">>111;grep -w $i ../../data/*|sort -k5,5n|awk '{printf "%s %.2f %.2f\n", $2, $5, $7}' >>111;done


# 统计每个靶点在16个化合物上的打分平均值
for i in `grep -v "#" 111 |awk '{print $1}'|sort|uniq`;do echo "############ $i ###############";grep -w $i 111|awk '{sum += $2; count++} END {if (count > 0) print sum / count}';done


# 挑选MD受体
for i in `cat 13mol-cmd`;do echo "####### $i ########">>111;grep -w $i ../../data/*|sort -k5,5n|awk '{printf "%s %.2f %.2f\n", $2, $5, $7}' >>111;done


# 统计每个靶点在16个化合物上的打分平均值
for i in `grep -v "#" 111 |awk '{print $1}'|sort|uniq`;do echo "############ $i ###############";grep -w $i 111|awk '{sum += $2; count++} END {if (count > 0) print sum / count}';done