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Comparison of the experimental free binding energy and those calculated by Quantum 3.1.

The figure above demonstrates the correlation between experimental values of the binding constants for 480 protein-ligand complexes with those calculated by Quantum 3.1 The binding constant, pKd, is the negative logarithm of the inhibition constant Ki.

The table below contains (in the horizontal order):

the experimental and calculated values of the energy for a given protein-ligand complex identified by its PDB code,
the absolute value of the calculation error,
the rmsd between the predicted and the experimental positions,
calculation time, and
a link to a .PRJ format file (a Quantum format for saving projects).

In order to perform free binding energy calculations, you may: download a file in PDB format with molecular structure or download the same file in PRJ format. In the first case (PDB format), you should prepare given complexes manually by using the IC50 Module of Quantum 3.1 Demo. This includes adding hydrogen atoms and setting charges and the atom's types. The time necessary for this varies. PRJ files contain the structures of protein-ligand complexes with all necessary data, so you do not need to take the preliminary steps and can proceed with the IC50 calculations right after opening the PRJ file.

N	PDB	E exp.	E calc.	Abs. error,	RMSD
	ID	kJ/M	kJ/M	kJ/M	Angstrom
1	1a07	-22.8	-15.3	7.5	2.57
2	1a1b	-36.5	-31.2	5.3	1.43
3	1a1c	-36.5	-31.6	4.9	1.34
4	1a1e	-28.5	-29.6	1.1	0.97
5	1a42*	-56.4	-34.6	21.8	1.15
6	1a46*	-32.5	-44.3	11.8	0.88
7	1a4g*	-49.9	-38.3	11.6	0.76
8	1a4k	-46.8	-55.3	8.5	2.55
9	1a50	-37.8	-45.0	7.2	0.45
10	1a5g**	-57.9	-50.4	7.5	1.11
11	1aaq**	-49.2	-51.5	2.3	1.04
12	1abe	-40.1	-42.4	2.3	0.69
13	1abf	-31.0	-45.4	14.4	1.02
14	1acj*	-42.7	-36.2	6.5	0.68
15	1acm	-43.2	-37.3	5.9	1.6
16	1adb**	-48.0	-64.5	16.6	2.49
17	1add**	-38.5	-50.3	11.8	0.7
18	1af2*	-17.7	-31.7	14.0	4.28
19	1ai4	-14.6	-33.6	19.0	1.92
20	1ai5	-21.8	-30.7	8.9	1.03
21	1ai6	-23.2	-28.6	5.4	0.44
22	1ai7	-23.9	-23.4	0.5	0.87
23	1aj7	-22.6	-40.8	18.1	2.8
24	1ajn	-15.4	-30.2	14.8	1.04
25	1ajp	-13.1	-30.8	17.7	2.51
26	1ajq	-25.2	-27.0	1.8	1.4
27	1akd**	-32.7	-31.4	1.3	3.05
28	1am6	-24.7	-11.5	13.2	2.27
29	1anf	-31.1	-44.6	13.4	2.15
30	1apb	-33.3	-45.1	11.9	1.06
31	1apt	-55.1	-38.7	16.4	1.06
32	1apu*	-45.1	-40.3	4.9	1.51
33	1apv	-52.7	-37.8	14.9	0.65
34	1apw	-46.8	-36.9	9.9	0.87
35	1atl*	-36.8	-32.4	4.3	1.89
36	1azm*	-35.4	-16.8	18.6	2.84
37	1b05*	-41.7	-46.4	4.7	1.15
38	1b0h	-39.2	-59.7	20.5	0.9
39	1b14	-44.5	-33.6	10.8	2.8
40	1b1h	-41.3	-54.4	13.1	1.14
41	1b2h	-26.6	-45.9	19.3	0.8
42	1b32	-41.5	-49.9	8.3	0.9
43	1b3f	-40.3	-41.8	1.5	0.97
44	1b3g	-39.2	-47.4	8.2	1.09
45	1b3h	-36.3	-48.2	11.9	0.66
46	1b3l	-34.5	-36.8	2.3	1.18
47	1b40	-42.6	-47.8	5.2	0.86
48	1b46	-30.9	-44.5	13.7	0.64
49	1b4h	-31.9	-41.8	9.9	1.24
50	1b4z	-30.6	-43.7	13.1	0.68
51	1b51	-43.1	-43.7	0.6	1.18
52	1b52	-41.7	-40.5	1.1	0.7
53	1b58	-38.6	-52.3	13.8	0.76
54	1b5g*	-45.6	-34.1	11.6	2.19
55	1b5h	-35.2	-38.3	3.1	0.79
56	1b5i	-41.3	-39.6	1.7	0.75
57	1b5j	-43.5	-43.9	0.4	0.76
58	1b6h	-45.9	-44.9	1.0	1.14
59	1b6n**	-47.9	-46.6	1.3	2.04
60	1b7h	-47.3	-43.7	3.6	0.69
61	1b9j	-34.9	-47.3	12.5	1.04
62	1b9s	-18.6	-32.5	13.9	1.09
63	1b9t	-29.8	-39.8	9.9	1.75
64	1b9v	-21.4	-44.7	23.3	0.74
65	1ba8	-52.7	-42.1	10.6	5.05
66	1bai*	-45.1	-50.7	5.6	1.84
67	1bap	-39.2	-46.1	6.9	3.63
68	1bb0	-47.7	-34.5	13.1	1.34
69	1bcd	-22.3	-23.2	0.9	0.86
70	1bcu*	-28.5	-34.2	5.6	1.4
71	1bfv*	-41.0	-63.1	22.2	0.77
72	1bhf	-25.0	-34.3	9.3	1.54
73	1bit	-23.4	-27.0	3.6	0.41
74	1bji	-50.9	-45.1	5.8	1.06
75	1bll	-38.2	-24.4	13.8	2.33
76	1bmn	-49.4	-55.9	6.5	1.2
77	1bn1	-53.3	-34.2	19.1	2.46
78	1bn3	-56.4	-36.8	19.6	3.33
79	1bn4	-53.1	-33.9	19.2	4.09
80	1bnm*	-57.1	-34.4	22.6	3.01
81	1bnn*	-57.1	-37.3	19.8	3.19
82	1bnq*	-54.1	-33.4	20.7	1.21
83	1bnt*	-55.9	-37.4	18.5	1.44
84	1bnu	-55.3	-33.9	21.4	1.32
85	1bnv*	-50.0	-31.7	18.3	1.88
86	1bnw	-51.8	-33.0	18.8	1.86
87	1bra	-10.4	-24.1	13.6	0.79
88	1brp*	-39.9	-45.0	5.0	1.99
89	1bvg	-56.0	-55.8	0.2	0.92
90	1bxq	-43.2	-51.3	8.1	1.0
91	1byg	-56.6	-54.0	2.6	0.55
92	1bzm*	-34.4	-24.8	9.6	3.31
93	1c29	-37.0	-30.1	6.9	0.88
94	1c5c	-39.7	-50.3	10.6	1.05
95	1c5n	-27.5	-33.7	6.2	0.95
96	1c5x**	-38.1	-40.9	2.8	1.13
97	1c6y*	-55.3	-72.5	17.2	1.0
98	1c83	-28.4	-34.3	6.0	1.15
99	1c84	-29.3	-37.8	8.6	1.06
100	1c85	-27.2	-31.9	4.7	0.96
101	1c9d	-36.9	-31.2	5.6	0.61
102	1cbs	-41.1	-43.0	1.9	0.55
103	1cbx	-36.2	-40.9	4.7	1.48
104	1cdg	-13.8	-23.1	9.3	1.08
105	1cf8*	-34.4	-56.4	22.0	0.65
106	1cfv	-46.8	-64.0	17.2	0.68
107	1cil	-53.8	-31.5	22.3	1.35
108	1cim*	-50.3	-28.6	21.7	1.44
109	1cin*	-49.8	-29.5	20.3	1.3
110	1ckp**	-46.9	-30.3	16.6	1.74
111	1cla	-30.9	-25.4	5.5	1.69
112	1cle*	-34.8	-56.1	21.3	1.08
113	1cnw	-45.2	-23.5	21.7	1.73
114	1cnx	-43.1	-28.4	14.7	1.26
115	1com	-22.8	-44.4	21.7	1.28
116	1cpi*	-43.4	-59.5	16.2	1.01
117	1cps**	-38.0	-38.4	0.4	0.87
118	1cqp**	-27.7	-40.0	12.3	2.02
119	1ctr*	-24.5	-34.8	10.3	1.26
120	1ctt*	-25.8	-32.9	7.1	3.98
121	1cvu	-45.1	-47.1	2.1	0.84
122	1cw2*	-36.0	-34.2	1.7	0.48
123	1cx2*	-45.8	-56.3	10.5	0.86
124	1cx9	-39.5	-31.6	7.9	0.57
125	1d3d	-51.9	-55.7	3.8	0.69
126	1d3h*	-25.1	-32.0	6.9	1.2
127	1d3p	-42.1	-56.0	13.9	1.72
128	1d3q	-38.3	-50.1	11.9	1.12
129	1d3t	-32.9	-28.2	4.7	1.3
130	1d4p	-36.0	-39.1	3.2	1.1
131	1dbb*	-51.4	-49.4	1.9	0.37
132	1dbj*	-44.9	-49.6	4.7	0.53
133	1dbk*	-46.2	-48.8	2.6	0.86
134	1dbm*	-53.9	-54.9	1.0	1.74
135	1dd7*	-49.4	-39.7	9.7	4.73
136	1dds**	-48.6	-26.6	22.0	1.46
137	1dhf**	-42.2	-51.5	9.3	0.83
138	1did*	-20.3	-26.7	6.4	1.07
139	1die	-12.2	-17.8	5.5	2.3
140	1dih**	-33.6	-51.3	17.7	2.01
141	1dl7	-37.7	-42.4	4.7	2.57
142	1dmp	-54.5	-63.7	9.2	0.55
143	1dmy*	-42.3	-29.3	12.9	3.83
144	1dog	-23.5	-27.3	3.7	2.29
145	1doh*	-44.5	-36.6	7.9	1.57
146	1dr1**	-32.6	-34.6	2.0	1.21
147	1drf**	-42.5	-55.2	12.8	0.76
148	1dwb	-17.1	-23.6	6.5	0.47
149	1dwc*	-43.3	-45.7	2.4	0.77
150	1dwd*	-46.6	-49.5	2.9	1.2
151	1e7u*	-52.7	-41.9	10.8	0.89
152	1e96	-29.8	-37.9	8.1	1.18
153	1eap	-35.4	-48.3	12.9	1.5
154	1eas*	-45.3	-33.6	11.7	1.38
155	1eat*	-45.8	-31.9	13.8	1.24
156	1ecv	-28.4	-32.4	4.0	0.95
157	1ecy	-37.5	-25.2	12.3	7.56
158	1ejn*	-32.5	-40.8	8.3	1.16
159	1eko	-40.8	-45.7	4.9	4.95
160	1el3	-40.8	-44.9	4.2	4.7
161	1ela	-39.0	-30.6	8.3	1.1
162	1elb	-40.8	-27.8	13.0	3.08
163	1elc	-40.8	-21.5	19.3	1.6
164	1eld	-38.2	-22.8	15.4	1.36
165	1ele	-40.1	-17.9	22.3	1.05
166	1enu	-29.7	-23.8	6.0	0.64
167	1eoc	-35.4	-29.4	6.0	2.48
168	1eou*	-41.4	-55.8	14.3	2.53
169	1epo	-46.6	-54.7	8.1	1.22
170	1epp	-41.9	-55.2	13.3	0.81
171	1etr	-45.2	-48.0	2.9	0.99
172	1ets*	-49.9	-46.6	3.3	0.74
173	1ett*	-36.2	-48.4	12.2	0.46
174	1exw	-22.3	-30.3	8.1	1.83
175	1ezq	-53.0	-57.7	4.8	1.81
176	1f0r*	-44.8	-48.4	3.6	1.32
177	1f0s*	-45.3	-40.7	4.5	2.36
178	1f0t*	-35.1	-39.6	4.5	1.65
179	1f0u*	-41.9	-54.0	12.1	1.03
180	1f3e*	-39.2	-30.4	8.9	0.84
181	1f4x	-32.7	-30.4	2.3	0.61
182	1f4y	-35.6	-17.1	18.5	1.81
183	1fax	-42.2	-55.7	13.6	1.44
184	1fbc	-36.6	-31.6	5.0	1.86
185	1fbf	-35.1	-28.7	6.4	3.97
186	1fbp**	-28.2	-45.4	17.2	2.03
187	1fkb**	-56.8	-60.9	4.1	1.03
188	1fkf**	-55.4	-50.5	4.9	0.52
189	1fkg	-36.9	-43.7	6.8	1.12
190	1fkh	-47.7	-40.3	7.4	0.93
191	1fki*	-41.0	-47.3	6.3	0.36
192	1fkl*	-56.8	-53.7	3.1	2.3
193	1fl3	-39.8	-55.3	15.5	1.17
194	1fl6	-43.5	-44.7	1.2	4.39
195	1flr*	-26.6	-51.0	24.4	4.81
196	1fq4*	-37.5	-59.6	22.1	0.94
197	1fq5**	-49.2	-75.3	26.1	1.35
198	1fq6	-46.0	-62.9	16.9	1.14
199	1fq8	-35.3	-55.4	20.1	0.96
200	1fss	-31.7	-20.8	10.9	7.74
201	1ftl	-35.1	-34.3	0.8	1.16
202	1g0n	-50.9	-38.5	12.4	3.34
203	1g0o*	-45.9	-29.6	16.4	0.86
204	1g45	-50.6	-27.8	22.7	1.85
205	1g46	-51.5	-28.0	23.5	2.16
206	1g48	-49.2	-28.1	21.2	1.88
207	1g4j	-50.9	-40.6	10.3	3.34
208	1g4o	-48.3	-25.0	23.3	1.87
209	1g53	-52.9	-28.5	24.4	1.32
210	1g54	-51.6	-32.7	18.9	1.29
211	1g6n*	-29.3	-42.2	12.9	0.27
212	1gaf	-48.9	-45.6	3.3	1.51
213	1gic	-21.5	-19.0	2.5	2.22
214	1gpy	-26.8	-36.1	9.3	2.56
215	1gst	-27.4	-37.3	9.9	1.45
216	1hbp	-41.9	-44.9	3.0	2.18
217	1hbv	-36.3	-51.1	14.8	0.82
218	1hdt	-45.4	-42.2	3.2	1.86
219	1hew	-34.2	-29.4	4.9	1.86
220	1hfc	-31.3	-22.1	9.2	1.36
221	1hge	-12.9	-27.5	14.6	1.24
222	1hgh	-16.3	-23.1	6.8	1.71
223	1hgi	-15.3	-28.6	13.3	2.26
224	1hgj	-9.7	-25.8	16.1	1.54
225	1hih	-49.9	-63.8	13.9	1.21
226	1hiv	-52.7	-68.4	15.7	2.14
227	1hps**	-54.0	-60.1	6.2	0.8
228	1hpv	-52.6	-62.4	9.7	1.12
229	1hpx	-66.1	-61.8	4.3	1.06
230	1hri*	-24.8	-43.9	19.1	0.6
231	1hsg	-55.3	-69.4	14.1	1.17
232	1hsh	-55.3	-68.2	12.9	0.99
233	1hsl	-42.7	-25.0	17.7	1.39
234	1hte	-33.0	-40.5	7.5	0.9
235	1htf	-46.2	-59.3	13.1	1.36
236	1htg*	-55.3	-67.1	11.8	1.5
237	1hti*	-29.3	-25.2	4.1	4.42
238	1hvc**	-64.1	-63.4	0.7	0.88
239	1hvi	-57.5	-66.6	9.1	0.81
240	1hvj	-59.7	-59.7	0.0	1.05
241	1hvk	-57.7	-61.8	4.0	0.9
242	1hvl	-51.4	-60.1	8.7	1.26
243	1hvr	-54.3	-75.9	21.7	0.4
244	1hvs	-59.0	-66.8	7.8	0.77
245	1hw8	-44.3	-54.4	10.0	1.55
246	1hw9	-46.2	-53.3	7.1	1.07
247	1hwi	-43.8	-54.5	10.7	0.97
248	1hwj	-46.4	-54.8	8.4	0.88
249	1hwk	-47.0	-60.1	13.1	1.37
250	1hwl	-48.1	-54.0	5.9	1.12
251	1hyt	-49.3	-32.5	16.8	1.44
252	1hyx	-45.2	-57.6	12.4	1.54
253	1hyy	-45.2	-50.5	5.4	1.7
254	1i8z*	-52.1	-35.8	16.3	2.85
255	1i90*	-52.0	-30.4	21.6	1.27
256	1i91*	-52.3	-36.3	16.0	1.28
257	1i9l	-49.6	-29.4	20.3	2.0
258	1i9m	-49.6	-29.2	20.5	2.72
259	1i9n	-50.7	-25.4	25.3	2.2
260	1i9o	-49.3	-32.9	16.4	3.74
261	1i9p	-49.2	-26.4	22.8	1.56
262	1i9q	-49.2	-36.2	13.0	3.8
263	1ida	-49.6	-69.6	19.9	1.45
264	1idb*	-46.6	-72.0	25.4	0.88
265	1if8	-56.4	-30.1	26.3	2.17
266	1igj*	-58.5	-45.7	12.9	1.18
267	1imb**	-24.0	-33.2	9.2	3.06
268	1inc	-45.7	-21.3	24.4	1.98
269	1ivb	-17.6	-38.2	20.6	1.41
270	1ivd	-17.8	-36.5	18.7	1.37
271	1ivf	-28.2	-34.6	6.4	1.38
272	1j14	-26.3	-26.0	0.2	0.59
273	1j15	-22.5	-25.8	3.3	0.82
274	1j16	-22.5	-25.7	3.2	0.73
275	1jan	-27.6	-15.9	11.7	2.3
276	1jao	-33.8	-27.1	6.7	1.29
277	1jap	-27.0	-12.9	14.0	1.98
278	1jet	-42.4	-42.7	0.3	1.16
279	1jeu	-39.9	-47.3	7.4	0.7
280	1jev	-40.3	-53.4	13.1	0.87
281	1k1i	-36.2	-41.3	5.1	1.89
282	1k1j	-44.7	-54.0	9.3	1.33
283	1k1l*	-41.8	-45.6	3.7	1.51
284	1k1m*	-43.1	-52.0	9.0	1.32
285	1k1n*	-37.4	-53.0	15.6	2.4
286	1kel	-41.6	-43.0	1.4	0.86
287	1kn2	-44.4	-53.7	9.3	1.43
288	1kn4	-42.7	-53.3	10.6	1.32
289	1kno	-34.9	-38.2	3.3	1.73
290	1kwq	-53.9	-28.3	25.6	1.6
291	1kwr	-38.7	-25.7	13.0	1.76
292	1l82**	-22.5	-16.2	6.3	2.03
293	1l83**	-19.9	-18.4	1.5	0.59
294	1l86	-27.7	-17.7	10.0	1.55
295	1l87	-19.2	-17.5	1.7	1.57
296	1lcp	-37.9	-31.6	6.2	4.27
297	1ldm**	-30.8	-11.3	19.6	2.19
298	1lgr**	-17.5	-34.2	16.6	1.76
299	1lkk	-39.1	-33.5	5.6	1.44
300	1lyb	-65.2	-49.1	16.1	3.09
301	1mcb	-27.6	-22.2	5.4	1.69
302	1mcf	-29.4	-29.7	0.3	1.64
303	1mcj	-21.6	-27.9	6.3	2.98
304	1mcq	-12.6	-19.4	6.7	1.72
305	1mcr	-18.0	-22.5	4.5	2.57
306	1mcs	-27.6	-49.9	22.3	1.9
307	1mdq*	-29.8	-49.3	19.5	1.76
308	1mdr**	-22.5	-28.1	5.5	1.87
309	1mfc	-30.2	-39.0	8.8	2.25
310	1mfe	-30.3	-26.0	4.3	1.01
311	1mmp*	-35.5	-41.2	5.7	1.05
312	1mmq*	-51.4	-44.4	7.0	1.21
313	1mmr*	-31.6	-38.7	7.0	0.9
314	1mnc	-51.4	-29.9	21.5	1.42
315	1mrk**	-25.8	-22.9	3.0	1.66
316	1nco	-44.3	-35.9	8.4	1.89
317	1ngp	-32.5	-33.0	0.5	1.2
318	1nhu	-33.1	-35.2	2.1	4.02
319	1nhv	-33.1	-38.0	4.9	2.47
320	1nnb**	-22.8	-36.9	14.0	1.54
321	1nsc	-17.1	-36.9	19.8	1.07
322	1nvq*	-48.3	-66.5	18.2	0.84
323	1nvr*	-47.4	-62.4	14.9	0.65
324	1nvs*	-45.8	-55.3	9.5	0.54
325	1o9f	-44.3	-35.8	8.4	1.14
326	1okl	-34.4	-25.8	8.6	2.25
327	1okm	-33.2	-23.2	10.0	1.42
328	1ola	-40.0	-32.2	7.8	1.23
329	1oq5*	-44.9	-35.5	9.5	1.18
330	1pdz	-21.1	-24.2	3.1	1.93
331	1pgp	-32.5	-25.1	7.4	1.24
332	1phh**	-43.0	-26.3	16.7	0.98
333	1pnl	-23.5	-23.2	0.3	0.46
334	1ppc*	-36.9	-45.4	8.5	1.97
335	1pph*	-35.5	-37.9	2.3	1.19
336	1ppk	-44.8	-34.4	10.5	0.8
337	1ppl	-50.0	-48.6	1.4	0.52
338	1ppm**	-33.9	-50.8	16.8	1.79
339	1pso	-59.0	-40.0	19.0	1.05
340	1qbr	-60.3	-74.1	13.8	0.9
341	1qbt*	-60.6	-77.7	17.1	1.14
342	1qbu**	-58.4	-65.4	7.0	0.87
343	1qf0*	-43.2	-54.0	10.8	1.12
344	1qf1*	-42.8	-43.5	0.7	0.78
345	1qhy	-21.7	-26.3	4.6	1.2
346	1qka	-34.6	-48.9	14.3	1.11
347	1qkb	-43.0	-42.1	0.9	0.68
348	1ql8	-28.5	-43.1	14.6	4.57
349	1qs4	-25.2	-17.0	8.1	2.45
350	1r08	-41.2	-43.9	2.7	0.86
351	1rbp	-38.3	-45.2	6.8	2.04
352	1rgk**	-24.6	-18.7	5.9	1.58
353	1rgl*	-25.3	-20.2	5.0	0.98
354	1rne**	-50.9	-75.1	24.1	0.35
355	1rnt	-29.6	-32.4	2.9	0.89
356	1rpa	-34.2	-25.5	8.8	2.44
357	1rus	-18.0	-24.0	5.9	1.43
358	1sbp	-39.5	-15.7	23.8	2.08
359	1sln	-37.9	-44.9	7.0	1.21
360	1snc*	-39.2	-42.0	2.8	1.29
361	1sre*	-22.8	-32.6	9.8	2.2
362	1sta*	-30.5	-41.9	11.4	0.66
363	1stc**	-47.7	-61.3	13.6	0.45
364	1tha	-31.3	-22.6	8.7	2.94
365	1thl	-36.6	-46.9	10.2	1.74
366	1tlp	-43.1	-51.5	8.4	1.68
367	1tmn	-41.7	-43.6	1.9	0.66
368	1tmt	-35.6	-48.3	12.7	0.85
369	1tng	-16.8	-23.0	6.3	0.41
370	1tnh	-19.2	-24.6	5.4	0.51
371	1tni	-9.7	-25.5	15.8	2.2
372	1tnj	-11.2	-22.2	11.1	1.32
373	1tnk	-8.5	-23.6	15.1	0.45
374	1tnl	-11.0	-25.5	14.5	0.93
375	1tph	-13.0	-17.8	4.9	0.69
376	1ulb*	-11.7	-19.1	7.4	0.89
377	1uu3*	-35.8	-57.8	21.9	0.47
378	1uu7*	-28.4	-54.1	25.7	2.03
379	1uu8*	-29.5	-47.5	18.0	2.42
380	1uu9*	-31.6	-46.3	14.7	2.29
381	1uvr*	-35.1	-48.8	13.7	2.33
382	1uvs*	-30.8	-44.9	14.1	1.44
383	1uvt	-43.6	-45.7	2.1	0.94
384	1v2j	-19.0	-24.9	5.9	0.51
385	1v2k	-36.2	-59.9	23.7	1.11
386	1v2l	-25.1	-25.3	0.2	0.51
387	1v2m	-25.1	-27.1	2.0	0.77
388	1v2n	-34.5	-41.0	6.5	1.12
389	1v2o	-27.7	-36.3	8.6	3.83
390	1v2p	-27.7	-44.0	16.3	0.71
391	1v2q	-24.2	-41.9	17.8	4.21
392	1v2r*	-20.8	-38.8	18.0	3.39
393	1v2s	-24.4	-24.6	0.2	0.32
394	1v2t*	-27.6	-35.7	8.1	3.33
395	1v2u	-19.7	-24.7	5.0	0.47
396	1v2v	-19.7	-24.5	4.8	0.59
397	1v2w*	-23.5	-36.7	13.3	3.67
398	1val	-22.2	-22.6	0.3	1.53
399	1vam	-26.3	-23.2	3.1	1.0
400	1w51*	-52.7	-57.3	4.7	1.76
401	1xjd	-53.6	-63.5	9.9	0.63
402	1xli	-8.7	-22.8	14.1	2.69
403	1yda*	-38.3	-22.8	15.5	1.72
404	1ydd*	-41.4	-17.9	23.5	2.24
405	1yeg	-25.0	-30.2	5.2	1.01
406	1yei	-43.7	-53.2	9.5	1.53
407	1yej	-43.7	-56.3	12.6	1.44
408	1yyy*	-29.0	-31.0	1.9	2.84
409	1zsb*	-21.1	-20.7	0.3	1.66
410	1zzz*	-29.3	-29.8	0.5	3.09
411	2abh	-37.1	-13.9	23.2	1.11
412	2ak3	-22.0	-23.6	1.6	1.59
413	2bfv*	-41.0	-63.3	22.4	0.63
414	2cgr*	-41.5	-41.3	0.2	0.73
415	2cmd	-26.1	-37.6	11.5	1.29
416	2cpp	-34.7	-22.9	11.7	1.54
417	2ctc*	-22.8	-30.3	7.6	1.37
418	2dbl*	-49.6	-57.3	7.7	1.07
419	2dri	-38.2	-12.3	25.8	0.64
420	2er0*	-37.5	-60.0	22.6	1.4
421	2er9*	-43.3	-51.1	7.8	0.73
422	2gbp	-43.4	-29.2	14.2	0.52
423	2gpb	-15.8	-23.3	7.5	2.39
424	2ifb**	-31.0	-41.9	11.0	1.03
425	2msb	-16.5	-1.8	14.7	9.01
426	2olb	-32.4	-44.5	12.0	1.07
427	2pcp	-50.9	-49.1	1.8	1.2
428	2phh	-27.4	-23.5	3.9	1.97
429	2pk4	-24.6	-18.6	6.0	2.52
430	2qwb	-15.6	-30.0	14.4	1.47
431	2qwc	-20.3	-32.0	11.8	1.31
432	2qwd	-27.7	-29.5	1.8	1.28
433	2qwe	-42.7	-35.0	7.6	0.94
434	2qwf	-32.4	-40.0	7.7	1.05
435	2qwg	-47.9	-37.0	10.9	1.17
436	2r04	-35.5	-43.8	8.3	1.99
437	2r06	-35.5	-35.5	0.0	1.37
438	2rm2	-38.2	-51.2	13.0	0.74
439	2rnt**	-22.1	-32.7	10.6	4.99
440	2rr1	-36.5	-51.3	14.8	1.36
441	2rs1	-42.9	-52.3	9.4	0.95
442	2rs3	-43.9	-57.8	13.9	1.27
443	2rs5	-35.5	-41.5	6.0	0.84
444	2sim	-36.7	-36.8	0.1	1.03
445	2tmn**	-33.6	-17.8	15.8	1.53
446	2tsc**	-48.7	-45.1	3.6	3.18
447	2xim*	-13.0	-20.5	7.5	2.58
448	2xis	-33.2	-21.9	11.3	1.88
449	2ypi	-27.5	-22.3	5.3	1.48
450	3cla	-28.9	-26.3	2.6	1.71
451	3cpa	-22.1	-35.4	13.3	1.61
452	3dfr**	-58.8	-49.9	8.8	0.64
453	3fx2	-53.1	-51.8	1.3	0.92
454	3gap*	-29.3	-41.9	12.6	0.24
455	3gpb	-15.4	-31.5	16.1	3.51
456	3pgm**	-18.7	-29.6	10.9	3.5
457	3ptb*	-27.1	-25.3	1.7	0.41
458	3tmn	-34.5	-27.9	6.6	1.23
459	3tpi	-24.6	-34.8	10.2	0.59
460	43ca	-35.1	-30.4	4.7	1.91
461	4cla**	-31.2	-29.3	1.9	1.54
462	4dfr**	-55.4	-39.1	16.2	1.21
463	4er2*	-45.9	-44.6	1.3	1.08
464	4est*	-40.0	-32.8	7.1	1.71
465	4fab	-61.6	-49.8	11.8	1.2
466	4gpb	-14.8	-32.4	17.6	1.78
467	4gr1	-9.7	-22.7	13.0	5.62
468	4hmg	-14.9	-26.5	11.6	1.0
469	4hvp*	-36.0	-49.7	13.7	1.28
470	4sga	-18.7	-27.5	8.9	1.1
471	4tim	-12.3	-27.3	14.9	1.52
472	4tln	-21.2	-17.8	3.5	2.04
473	4tmn	-58.2	-50.7	7.4	1.13
474	4ts1	-28.8	-27.1	1.7	2.37
475	4xia	-9.0	-20.1	11.1	2.15
476	5abp	-37.9	-51.3	13.3	0.68
477	5acn	-16.4	-21.2	4.8	4.19
478	5cna	-11.4	-18.8	7.3	0.93
479	5enl	-22.2	-26.5	4.3	1.27
480	5hvp**	-44.0	-66.2	22.2	2.01
481	5icd	-31.0	-29.2	1.7	3.46
482	5p21**	-30.4	-44.7	14.4	2.61
483	5pah	-12.5	-19.4	6.9	4.4
484	5sga	-16.3	-37.9	21.6	4.28
485	5tim*	-13.1	-35.9	22.8	5.45
486	5tln	-36.3	-28.6	7.7	2.23
487	5tmn	-45.9	-46.0	0.1	2.29
488	5xia	-20.1	-23.3	3.2	2.42
489	6abp	-36.3	-39.8	3.5	1.59
490	6acn	-17.1	-24.3	7.2	4.57
491	6apr	-45.5	-55.3	9.8	2.92
492	6cpa**	-65.8	-50.8	15.0	3.67
493	6enl	-17.6	-21.0	3.4	2.1
494	6gst*	-50.6	-40.3	10.3	1.63
495	6rnt	-13.9	-23.5	9.7	1.23
496	6tim	-18.3	-19.4	1.1	1.48
497	6tmn	-28.8	-54.4	25.6	2.25
498	7abp	-36.9	-41.9	5.0	1.0
499	7cat**	-46.8	-34.1	12.7	7.06
500	7cpa	-79.7	-55.2	24.5	4.46
501	7dfr**	-29.0	-52.4	23.4	1.57
502	7est	-43.4	-18.7	24.7	1.62
503	7gpb**	-31.5	-43.0	11.5	1.53
504	7hvp*	-55.0	-46.5	8.5	1.01
505	7tim	-30.8	-18.3	12.5	1.05
506	7tln	-14.1	-23.6	9.5	1.13
507	8abp	-45.7	-43.1	2.6	0.5
508	8atc*	-44.3	-39.9	4.4	1.78
509	8cpa	-52.2	-42.1	10.1	4.59
510	8gpb**	-20.6	-28.8	8.3	1.57
511	8hvp**	-52.7	-65.9	13.2	1.02
512	8icd	-17.7	-26.4	8.7	2.05
513	8xia	-17.3	-22.6	5.3	4.05
514	9aat	-46.9	-28.0	18.9	1.36
515	9abp	-45.6	-51.5	5.9	0.67
516	9hvp	-47.7	-69.0	21.4	1.35
517	9icd**	-22.3	-33.2	10.9	1.7
518	9ldt**	-27.7	-14.9	12.8	2.36
519	9rub	-27.5	-12.0	15.5	2.18

*) Build model of the IC50 module may not work properly due to bad geometry of the ligand (see the User Manual) . Correct the molecule manually, or use the use the PRJ format file.

**) The PDB format file is corrupted, use the PRJ format file.

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Small Molecules: Hit identification

Small Molecules: Hit-to-Lead optimization

Small Molecules: physicochemical properties

Small Molecules: ADME

Small Molecules: Toxicity

Small Molecules: Selectivity

Antibodies: Humanization and Optimization

Protein Modeling. Discovery

Protein Modeling: HERG binding

Protein Modeling: Albumin binding

Comparison of the experimental free binding energy and those calculated by Quantum 3.1.